ChemSpider 2D Image | 1-Acetyl-9-isobutyl-N-[3-(2-methoxyethoxy)benzyl]-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecine-12-carboxamide | C31H45N3O4

1-Acetyl-9-isobutyl-N-[3-(2-methoxyethoxy)benzyl]-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 ID77199967

More details:

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

1,9-Benzodiazacyclododecine-12-carboxamide, 1-acetyl-1,2,3,4,5,6,7,8,9,10-decahydro-N-[[3-(2-methoxyethoxy)phenyl]methyl]-9-(2-methylpropyl)- [ACD/Index Name]
1-Acetyl-9-isobutyl-N-[3-(2-methoxyethoxy)benzyl]-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecin-12-carboxamid [German] [ACD/IUPAC Name]
1-Acetyl-9-isobutyl-N-[3-(2-methoxyethoxy)benzyl]-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecine-12-carboxamide [ACD/IUPAC Name]
1-Acétyl-9-isobutyl-N-[3-(2-méthoxyéthoxy)benzyl]-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: 709.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 383.1±32.9 °C
Index of Refraction: 1.532
Molar Refractivity: 152.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 5.72
ACD/KOC (pH 5.5): 19.23
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 210.14
ACD/KOC (pH 7.4): 706.63
Polar Surface Area: 71 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 491.5±3.0 cm3

Click to predict properties on the Chemicalize site


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