ChemSpider 2D Image | 1-[(3R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea | C24H22N4O2

1-[(3R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

  • Molecular FormulaC24H22N4O2
  • Average mass398.457 Da
  • Monoisotopic mass398.174286 Da
  • ChemSpider ID4470721
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(S)-L 365260
1-[(3R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[(3R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea [ACD/IUPAC Name]
1-[(3R)-1-Méthyl-2-oxo-5-phényl-2,3-dihydro-1H-1,4-benzodiazépin-3-yl]-3-(3-méthylphényl)urée [French] [ACD/IUPAC Name]
118101-09-0 [RN]
N-((3R)-2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methylphenyl)urea
Urea, N-(2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methylphenyl)-, (R)-
Urea, N-[(3R)-2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)- [ACD/Index Name]
(R)-1-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-(m-tolyl)urea
(R)-1-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolylurea
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

370JHF4586 [DBID]
L-365260 [DBID]
C15026 [DBID]
UNII:370JHF4586 [DBID]
UNII-370JHF4586 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2767
      Cholecystokinin (CCK) Receptors Tocris Bioscience 2767
      Peptide Receptors Tocris Bioscience 2767
      Selective CCK2 antagonist Tocris Bioscience 2767
      Selective cholecystokinin receptor 2 (CCK2) antagonist (IC50 values are 2 and 280 nM at CCK2 and CCK1 receptors respectively) that is inactive at a range of other receptors including opiate, muscarini c acetylcholine, ?- and ? adrenergic, histamine, angiotensin and bradykinin receptors. Tocris Bioscience 2767
      Selective cholecystokinin receptor 2 (CCK2) antagonist (IC50 values are 2 and 280 nM at CCK2 and CCK1 receptors respectively) that is inactive at a range of other receptors including opiate, muscarinic acetylcholine, ?- and ? adrenergic, histamine, angiotensin and bradykinin receptors. Tocris Bioscience 2767
      Selective cholecystokinin receptor 2 (CCK2) antagonist (IC50 values are 2 and 280 nM at CCK2 and CCK1 receptors respectively) that is inactive at a range of other receptors including opiate, muscarinic acetylcholine, alpha- and beta adrenergic, histamine, angiotensin and bradykinin receptors. Tocris Bioscience 2767

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 611.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 323.6±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 117.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.73
ACD/KOC (pH 5.5): 1190.88
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.00
ACD/KOC (pH 7.4): 1201.78
Polar Surface Area: 74 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 322.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-014  (Modified Grain method)
    Subcooled liquid VP: 2.84E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.1
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019646 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.985E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -12.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9508
   Biowin2 (Non-Linear Model)     :   0.9182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2116  (months      )
   Biowin4 (Primary Survey Model) :   3.4146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1855
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1661
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.79E-009 Pa (2.84E-011 mm Hg)
  Log Koa (Koawin est  ): 15.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  792 
       Octanol/air (Koa) model:  433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.2133 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.87E+005
      Log Koc:  5.588 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.509 (BCF = 32.29)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+011  hours   (4.728E+009 days)
    Half-Life from Model Lake : 1.238E+012  hours   (5.158E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00293         1.86         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.217           1.3e+004     0          
     Persistence Time: 2.52e+003 hr




                    

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