ChemSpider 2D Image | (4S,5S)-4-Isobutoxy-N-(4-methoxybenzyl)-5-(methyl{(2S)-2-[(2S,3S)-3-phenyl-2-oxiranyl]propyl}amino)-1-azepanecarboxamide | C31H45N3O4

(4S,5S)-4-Isobutoxy-N-(4-methoxybenzyl)-5-(methyl{(2S)-2-[(2S,3S)-3-phenyl-2-oxiranyl]propyl}amino)-1-azepanecarboxamide

  • Molecular FormulaC31H45N3O4
  • Average mass523.707 Da
  • Monoisotopic mass523.341003 Da
  • ChemSpider ID9170160

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4S,5S)-4-Isobutoxy-N-(4-methoxybenzyl)-5-(methyl{(2S)-2-[(2S,3S)-3-phenyl-2-oxiranyl]propyl}amino)-1-azepancarboxamid [German] [ACD/IUPAC Name]
(4S,5S)-4-Isobutoxy-N-(4-methoxybenzyl)-5-(methyl{(2S)-2-[(2S,3S)-3-phenyl-2-oxiranyl]propyl}amino)-1-azepanecarboxamide [ACD/IUPAC Name]
(4S,5S)-4-Isobutoxy-N-(4-méthoxybenzyl)-5-(méthyl{(2S)-2-[(2S,3S)-3-phényl-2-oxiranyl]propyl}amino)-1-azépanecarboxamide [French] [ACD/IUPAC Name]
1H-Azepine-1-carboxamide, hexahydro-N-[(4-methoxyphenyl)methyl]-4-[methyl[(2S)-2-[(2S,3S)-3-phenyloxiranyl]propyl]amino]-5-(2-methylpropoxy)-, (4S,5S)- [ACD/Index 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: 688.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 370.3±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 152.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 10.52
ACD/KOC (pH 5.5): 44.51
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 510.62
ACD/KOC (pH 7.4): 2160.55
Polar Surface Area: 67 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 459.5±5.0 cm3

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