ChemSpider 2D Image | 1-Acetyl-9-(tetrahydro-2H-pyran-4-yl)-N-(3,4,5-trimethoxybenzyl)-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecine-12-carboxamide | C32H45N3O6

1-Acetyl-9-(tetrahydro-2H-pyran-4-yl)-N-(3,4,5-trimethoxybenzyl)-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecine-12-carboxamide

  • Molecular FormulaC32H45N3O6
  • Average mass567.716 Da
  • Monoisotopic mass567.330811 Da
  • ChemSpider ID80809054

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-9-(tetrahydro-2H-pyran-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
1-Acetyl-9-(tetrahydro-2H-pyran-4-yl)-N-(3,4,5-trimethoxybenzyl)-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecin-12-carboxamid [German] [ACD/IUPAC Name]
1-Acetyl-9-(tetrahydro-2H-pyran-4-yl)-N-(3,4,5-trimethoxybenzyl)-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecine-12-carboxamide [ACD/IUPAC Name]
1-Acétyl-9-(tétrahydro-2H-pyran-4-yl)-N-(3,4,5-triméthoxybenzyl)-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: 753.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 409.4±32.9 °C
Index of Refraction: 1.547
Molar Refractivity: 158.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 3.46
ACD/KOC (pH 5.5): 17.03
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 176.09
ACD/KOC (pH 7.4): 867.09
Polar Surface Area: 90 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 500.3±3.0 cm3

Click to predict properties on the Chemicalize site


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