ChemSpider 2D Image | N-{2-[{[1-(2-Chlorobenzyl)-1H-pyrrol-2-yl]methyl}(cyclohexyl)amino]-2-oxoethyl}-N-propyl-1,3-benzodioxole-5-carboxamide | C31H36ClN3O4

N-{2-[{[1-(2-Chlorobenzyl)-1H-pyrrol-2-yl]methyl}(cyclohexyl)amino]-2-oxoethyl}-N-propyl-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC31H36ClN3O4
  • Average mass550.088 Da
  • Monoisotopic mass549.239441 Da
  • ChemSpider ID3259113

More details:

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

1,3-Benzodioxole-5-carboxamide, N-[2-[[[1-[(2-chlorophenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclohexylamino]-2-oxoethyl]-N-propyl- [ACD/Index Name]
N-{2-[{[1-(2-Chlorbenzyl)-1H-pyrrol-2-yl]methyl}(cyclohexyl)amino]-2-oxoethyl}-N-propyl-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-{2-[{[1-(2-Chlorobenzyl)-1H-pyrrol-2-yl]methyl}(cyclohexyl)amino]-2-oxoethyl}-N-propyl-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-{2-[{[1-(2-Chlorobenzyl)-1H-pyrrol-2-yl]méthyl}(cyclohexyl)amino]-2-oxoéthyl}-N-propyl-1,3-benzodioxole-5-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: 729.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 395.2±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 153.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1631.26
ACD/KOC (pH 5.5): 6936.21
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1631.27
ACD/KOC (pH 7.4): 6936.22
Polar Surface Area: 64 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 436.7±7.0 cm3

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