ChemSpider 2D Image | N-[(2S)-2-Butanyl]-3-{[(4-ethylphenyl)carbamoyl]amino}-4-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]benzamide | C31H37N5O3

N-[(2S)-2-Butanyl]-3-{[(4-ethylphenyl)carbamoyl]amino}-4-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

  • Molecular FormulaC31H37N5O3
  • Average mass527.657 Da
  • Monoisotopic mass527.289612 Da
  • ChemSpider ID79716959

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

Benzamide, 3-[[[(4-ethylphenyl)amino]carbonyl]amino]-N-[(1S)-1-methylpropyl]-4-[(1R)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]- [ACD/Index Name]
N-[(2S)-2-Butanyl]-3-{[(4-ethylphenyl)carbamoyl]amino}-4-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamid [German] [ACD/IUPAC Name]
N-[(2S)-2-Butanyl]-3-{[(4-ethylphenyl)carbamoyl]amino}-4-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide [ACD/IUPAC Name]
N-[(2S)-2-Butanyl]-3-{[(4-éthylphényl)carbamoyl]amino}-4-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-11-yl]benzamide [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: 688.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 370.3±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 151.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 367.18
ACD/KOC (pH 5.5): 2377.71
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 371.25
ACD/KOC (pH 7.4): 2404.11
Polar Surface Area: 94 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 415.0±5.0 cm3

Click to predict properties on the Chemicalize site


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