ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-ylmethyl)-N~2~-cyclohexyl-N~6~-[3-(methylsulfanyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide | C31H33N3O6S

3-(1,3-Benzodioxol-5-ylmethyl)-N2-cyclohexyl-N6-[3-(methylsulfanyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

  • Molecular FormulaC31H33N3O6S
  • Average mass575.675 Da
  • Monoisotopic mass575.208984 Da
  • ChemSpider ID13127323

More details:

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

3-(1,3-Benzodioxol-5-ylmethyl)-N2-cyclohexyl-N6-[3-(methylsulfanyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-2,6-dicarboxamid [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-ylmethyl)-N2-cyclohexyl-N6-[3-(methylsulfanyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-ylméthyl)-N2-cyclohexyl-N6-[3-(méthylsulfanyl)phényl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]déc-8-ène-2,6-dicarboxamide [French] [ACD/IUPAC Name]
3a,6-Epoxy-3aH-isoindole-3,7-dicarboxamide, 2-(1,3-benzodioxol-5-ylmethyl)-N3-cyclohexyl-1,2,3,6,7,7a-hexahydro-N7-[3-(methylthio)phenyl]-1-oxo- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 881.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.1±3.0 kJ/mol
Flash Point: 486.6±34.3 °C
Index of Refraction: 1.687
Molar Refractivity: 153.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 930.60
ACD/KOC (pH 5.5): 4641.32
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 930.60
ACD/KOC (pH 7.4): 4641.33
Polar Surface Area: 132 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 70.9±5.0 dyne/cm
Molar Volume: 403.7±5.0 cm3

Click to predict properties on the Chemicalize site


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