ChemSpider 2D Image | 3-[(1S,2R)-2-Hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4(3H)-one | C25H25N3O2

3-[(1S,2R)-2-Hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4(3H)-one

  • Molecular FormulaC25H25N3O2
  • Average mass399.485 Da
  • Monoisotopic mass399.194672 Da
  • ChemSpider ID114815319

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-[(1S,2R)-2-Hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]chinazolin-4(3H)-on [German] [ACD/IUPAC Name]
3-[(1S,2R)-2-Hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4(3H)-one [ACD/IUPAC Name]
3-[(1S,2R)-2-Hydroxycyclohexyl]-6-[(6-méthyl-3-pyridinyl)méthyl]benzo[h]quinazolin-4(3H)-one [French] [ACD/IUPAC Name]
Benzo[h]quinazolin-4(3H)-one, 3-[(1S,2R)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)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: 643.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 342.7±34.3 °C
Index of Refraction: 1.687
Molar Refractivity: 116.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 11.98
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 4.71
ACD/KOC (pH 7.4): 28.87
Polar Surface Area: 66 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 306.1±7.0 cm3

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