ChemSpider 2D Image | (3S,11S)-3-(2-Furyl)-11-(4-methoxyphenyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C27H26N2O4

(3S,11S)-3-(2-Furyl)-11-(4-methoxyphenyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC27H26N2O4
  • Average mass442.506 Da
  • Monoisotopic mass442.189270 Da
  • ChemSpider ID62449326

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,11S)-3-(2-Furyl)-11-(4-methoxyphenyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
(3S,11S)-3-(2-Furyl)-11-(4-methoxyphenyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
(3S,11S)-3-(2-Furyl)-11-(4-méthoxyphényl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 3-(2-furanyl)-2,3,4,5,10,11-hexahydro-11-(4-methoxyphenyl)-10-(1-oxopropyl)-, (3S,11S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 671.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 359.6±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1048.89
ACD/KOC (pH 5.5): 5056.25
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1048.98
ACD/KOC (pH 7.4): 5056.69
Polar Surface Area: 72 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 340.4±5.0 cm3

Click to predict properties on the Chemicalize site


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