ChemSpider 2D Image | N-[1-{[2-(1-Azepanyl)-2-(4-methylphenyl)ethyl]amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]-3-isobutoxybenzamide | C31H45N3O3S

N-[1-{[2-(1-Azepanyl)-2-(4-methylphenyl)ethyl]amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]-3-isobutoxybenzamide

  • Molecular FormulaC31H45N3O3S
  • Average mass539.772 Da
  • Monoisotopic mass539.318176 Da
  • ChemSpider ID121101911

More details:

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

Benzamide, N-[1-[[[2-(hexahydro-1H-azepin-1-yl)-2-(4-methylphenyl)ethyl]amino]carbonyl]-3-(methylthio)propyl]-3-(2-methylpropoxy)- [ACD/Index Name]
N-[1-{[2-(1-Azepanyl)-2-(4-methylphenyl)ethyl]amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]-3-isobutoxybenzamid [German] [ACD/IUPAC Name]
N-[1-{[2-(1-Azepanyl)-2-(4-methylphenyl)ethyl]amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]-3-isobutoxybenzamide [ACD/IUPAC Name]
N-[1-{[2-(1-Azépanyl)-2-(4-méthylphényl)éthyl]amino}-4-(méthylsulfanyl)-1-oxo-2-butanyl]-3-isobutoxybenzamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 735.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 398.3±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 158.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 27.63
ACD/KOC (pH 5.5): 74.84
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 1404.57
ACD/KOC (pH 7.4): 3805.11
Polar Surface Area: 96 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 488.5±3.0 cm3

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