ChemSpider 2D Image | 4-[5-(4-Chlorobenzyl)-6-methyl-2-phenyl-4-pyrimidinyl]-N-(4-nitrophenyl)-1,4-diazepane-1-carboxamide | C30H29ClN6O3

4-[5-(4-Chlorobenzyl)-6-methyl-2-phenyl-4-pyrimidinyl]-N-(4-nitrophenyl)-1,4-diazepane-1-carboxamide

  • Molecular FormulaC30H29ClN6O3
  • Average mass557.043 Da
  • Monoisotopic mass556.198975 Da
  • ChemSpider ID4303080

More details:

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

1H-1,4-Diazepine-1-carboxamide, 4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenyl-4-pyrimidinyl]hexahydro-N-(4-nitrophenyl)- [ACD/Index Name]
4-[5-(4-Chlorbenzyl)-6-methyl-2-phenyl-4-pyrimidinyl]-N-(4-nitrophenyl)-1,4-diazepan-1-carboxamid [German] [ACD/IUPAC Name]
4-[5-(4-Chlorobenzyl)-6-methyl-2-phenyl-4-pyrimidinyl]-N-(4-nitrophenyl)-1,4-diazepane-1-carboxamide [ACD/IUPAC Name]
4-[5-(4-Chlorobenzyl)-6-méthyl-2-phényl-4-pyrimidinyl]-N-(4-nitrophényl)-1,4-diazépane-1-carboxamide [French] [ACD/IUPAC 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: 718.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 388.2±32.9 °C
Index of Refraction: 1.658
Molar Refractivity: 154.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 96.14
ACD/KOC (pH 5.5): 226.84
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 3323.18
ACD/KOC (pH 7.4): 7841.08
Polar Surface Area: 107 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 420.3±3.0 cm3

Click to predict properties on the Chemicalize site


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