ChemSpider 2D Image | (3R)-3-Benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile | C29H29N5O3S

(3R)-3-Benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile

  • Molecular FormulaC29H29N5O3S
  • Average mass527.637 Da
  • Monoisotopic mass527.199097 Da
  • ChemSpider ID559337
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-3-Benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-carbonitril [German] [ACD/IUPAC Name]
(3R)-3-Benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile [ACD/IUPAC Name]
(3R)-3-Benzyl-4-[(4-méthoxyphényl)sulfonyl]-1-[(1-méthyl-1H-imidazol-5-yl)méthyl]-2,3,4,5-tétrahydro-1H-1,4-benzodiazépine-7-carbonitrile [French] [ACD/IUPAC Name]
1H-1,4-Benzodiazepine-7-carbonitrile, 2,3,4,5-tetrahydro-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-(phenylmethyl)-, (3R)- [ACD/Index Name]
(R)-3-benzyl-4-(4-methoxyphenylsulfonyl)-1-((1-methyl-1H-imidazol-5-yl)methyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
3PZ
BMS3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 785.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 429.1±35.7 °C
Index of Refraction: 1.648
Molar Refractivity: 151.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 92.98
ACD/KOC (pH 5.5): 464.03
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 831.67
ACD/KOC (pH 7.4): 4150.59
Polar Surface Area: 100 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 415.1±7.0 cm3

Click to predict properties on the Chemicalize site






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