ChemSpider 2D Image | 4-{[5-({[(4S)-2-(3-Chlorophenyl)-3-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-4-yl]amino}methyl)-1H-imidazol-1-yl]methyl}benzonitrile | C28H24ClN5O

4-{[5-({[(4S)-2-(3-Chlorophenyl)-3-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-4-yl]amino}methyl)-1H-imidazol-1-yl]methyl}benzonitrile

  • Molecular FormulaC28H24ClN5O
  • Average mass481.976 Da
  • Monoisotopic mass481.166931 Da
  • ChemSpider ID28528808

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-{[5-({[(4S)-2-(3-Chlorophenyl)-3-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-4-yl]amino}methyl)-1H-imidazol-1-yl]methyl}benzonitrile [ACD/IUPAC Name]
4-{[5-({[(4S)-2-(3-Chlorophényl)-3-oxo-2,3,4,5-tétrahydro-1H-2-benzazépin-4-yl]amino}méthyl)-1H-imidazol-1-yl]méthyl}benzonitrile [French] [ACD/IUPAC Name]
4-{[5-({[(4S)-2-(3-Chlorphenyl)-3-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-4-yl]amino}methyl)-1H-imidazol-1-yl]methyl}benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 4-[[5-[[[(4S)-2-(3-chlorophenyl)-2,3,4,5-tetrahydro-3-oxo-1H-2-benzazepin-4-yl]amino]methyl]-1H-imidazol-1-yl]methyl]- [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: 791.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 432.6±32.9 °C
Index of Refraction: 1.672
Molar Refractivity: 140.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 59.24
ACD/KOC (pH 5.5): 315.84
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 651.93
ACD/KOC (pH 7.4): 3475.50
Polar Surface Area: 74 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 374.6±7.0 cm3

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