ChemSpider 2D Image | (11S)-10-Acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C30H29ClN2O3

(11S)-10-Acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC30H29ClN2O3
  • Average mass501.016 Da
  • Monoisotopic mass500.186676 Da
  • ChemSpider ID24715450

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(11S)-10-Acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
(11S)-10-Acétyl-11-[4-(benzyloxy)-3-chlorophényl]-3,3-diméthyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
(11S)-10-Acetyl-11-[4-(benzyloxy)-3-chlorphenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 10-acetyl-11-[3-chloro-4-(phenylmethoxy)phenyl]-2,3,4,5,10,11-hexahydro-3,3-dimethyl-, (11S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL512956/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 377.4±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 141.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20634.02
ACD/KOC (pH 5.5): 42654.07
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20634.81
ACD/KOC (pH 7.4): 42655.71
Polar Surface Area: 59 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 384.6±5.0 cm3

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