ChemSpider 2D Image | 4-({(3R)-7-Cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate | C34H38N6O5S

4-({(3R)-7-Cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate

  • Molecular FormulaC34H38N6O5S
  • Average mass642.768 Da
  • Monoisotopic mass642.262451 Da
  • ChemSpider ID28642781
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

4-({(3R)-7-Cyan-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl-diethylcarbamat [German] [ACD/IUPAC Name]
4-({(3R)-7-Cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate [ACD/IUPAC Name]
Carbamic acid, N,N-diethyl-, 4-[[(3R)-7-cyano-2,3,4,5-tetrahydro-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-1,4-benzodiazepin-3-yl]methyl]phenyl ester [ACD/Index Name]
Diéthylcarbamate de 4-({(3R)-7-cyano-4-[(4-méthoxyphényl)sulfonyl]-1-[(1-méthyl-1H-imidazol-5-yl)méthyl]-2,3,4,5-tétrahydro-1H-1,4-benzodiazépin-3-yl}méthyl)phényle [French] [ACD/IUPAC Name]
7TR

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

Density: 1.3±0.1 g/cm3
Boiling Point: 852.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.9±3.0 kJ/mol
Flash Point: 469.5±37.1 °C
Index of Refraction: 1.627
Molar Refractivity: 179.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 229.69
ACD/KOC (pH 5.5): 886.51
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2054.52
ACD/KOC (pH 7.4): 7929.46
Polar Surface Area: 129 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 507.8±7.0 cm3

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