ChemSpider 2D Image | N-[(2S)-1-{[4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)phenyl]amino}-3-methyl-1-oxo-2-butanyl]-3-methylbenzamide | C31H27N3O4

N-[(2S)-1-{[4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)phenyl]amino}-3-methyl-1-oxo-2-butanyl]-3-methylbenzamide

  • Molecular FormulaC31H27N3O4
  • Average mass505.564 Da
  • Monoisotopic mass505.200165 Da
  • ChemSpider ID10877066

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzamide, N-[(1S)-1-[[[4-(1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)phenyl]amino]carbonyl]-2-methylpropyl]-3-methyl- [ACD/Index Name]
N-[(2S)-1-{[4-(1,3-Dioxo-1H-benzo[de]isochinolin-2(3H)-yl)phenyl]amino}-3-methyl-1-oxo-2-butanyl]-3-methylbenzamid [German] [ACD/IUPAC Name]
N-[(2S)-1-{[4-(1,3-Dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)phényl]amino}-3-méthyl-1-oxo-2-butanyl]-3-méthylbenzamide [French] [ACD/IUPAC Name]
N-[(2S)-1-{[4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)phenyl]amino}-3-methyl-1-oxo-2-butanyl]-3-methylbenzamide [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: 797.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.9±3.0 kJ/mol
Flash Point: 435.8±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 146.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1188.94
ACD/KOC (pH 5.5): 5507.04
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1206.98
ACD/KOC (pH 7.4): 5590.56
Polar Surface Area: 96 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 385.3±3.0 cm3

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