ChemSpider 2D Image | 1-Acetyl-N-(3,4-dimethoxybenzyl)-9-(3-methylbutyl)-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecine-12-carboxamide | C31H45N3O4

1-Acetyl-N-(3,4-dimethoxybenzyl)-9-(3-methylbutyl)-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecine-12-carboxamide

  • Molecular FormulaC31H45N3O4
  • Average mass523.707 Da
  • Monoisotopic mass523.341003 Da
  • ChemSpider ID80809271

More details:

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

1,9-Benzodiazacyclododecine-12-carboxamide, 1-acetyl-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4,5,6,7,8,9,10-decahydro-9-(3-methylbutyl)- [ACD/Index Name]
1-Acetyl-N-(3,4-dimethoxybenzyl)-9-(3-methylbutyl)-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecin-12-carboxamid [German] [ACD/IUPAC Name]
1-Acetyl-N-(3,4-dimethoxybenzyl)-9-(3-methylbutyl)-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecine-12-carboxamide [ACD/IUPAC Name]
1-Acétyl-N-(3,4-diméthoxybenzyl)-9-(3-méthylbutyl)-1,2,3,4,5,6,7,8,9,10-décahydro-1,9-benzodiazacyclododécine-12-carboxamide [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: 700.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 377.2±32.9 °C
Index of Refraction: 1.531
Molar Refractivity: 152.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 5.89
ACD/KOC (pH 5.5): 18.76
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 180.04
ACD/KOC (pH 7.4): 573.64
Polar Surface Area: 71 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 492.6±3.0 cm3

Click to predict properties on the Chemicalize site


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