ChemSpider 2D Image | 1'-{[5-(2-Chlorophenyl)-1,2-oxazol-3-yl]carbonyl}-6-methyl-3,4,6,7,9,10,11,12-octahydrospiro[1,6-benzoxazacyclotetradecine-8,4'-piperidin]-5(2H)-one | C31H36ClN3O4

1'-{[5-(2-Chlorophenyl)-1,2-oxazol-3-yl]carbonyl}-6-methyl-3,4,6,7,9,10,11,12-octahydrospiro[1,6-benzoxazacyclotetradecine-8,4'-piperidin]-5(2H)-one

  • Molecular FormulaC31H36ClN3O4
  • Average mass550.088 Da
  • Monoisotopic mass549.239441 Da
  • ChemSpider ID80807872

More details:

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

1'-{[5-(2-Chlorophenyl)-1,2-oxazol-3-yl]carbonyl}-6-methyl-3,4,6,7,9,10,11,12-octahydrospiro[1,6-benzoxazacyclotetradecine-8,4'-piperidin]-5(2H)-one [ACD/IUPAC Name]
1'-{[5-(2-Chlorophényl)-1,2-oxazol-3-yl]carbonyl}-6-méthyl-3,4,6,7,9,10,11,12-octahydrospiro[1,6-benzoxazacyclotetradecine-8,4'-piperidin]-5(2H)-one [French] [ACD/IUPAC Name]
1'-{[5-(2-Chlorphenyl)-1,2-oxazol-3-yl]carbonyl}-6-methyl-3,4,6,7,9,10,11,12-octahydrospiro[1,6-benzoxazacyclotetradecine-8,4'-piperidin]-5(2H)-on [German] [ACD/IUPAC Name]
Spiro[8H-1,6-benzoxaazacyclotetradecine-8,4'-piperidin]-5(2H)-one, 1'-[[5-(2-chlorophenyl)-3-isoxazolyl]carbonyl]-3,4,6,7,9,10,11,12-octahydro-6-methyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 758.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 412.2±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 151.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15992.10
ACD/KOC (pH 5.5): 35542.06
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15992.12
ACD/KOC (pH 7.4): 35542.10
Polar Surface Area: 76 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 429.5±5.0 cm3

Click to predict properties on the Chemicalize site


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