ChemSpider 2D Image | 3-[2-(2-Fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methyl-2H-pyran-2-one | C21H16FNO3S

3-[2-(2-Fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methyl-2H-pyran-2-one

  • Molecular FormulaC21H16FNO3S
  • Average mass381.420 Da
  • Monoisotopic mass381.083496 Da
  • ChemSpider ID21510057

More details:

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

2H-Pyran-2-one, 3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methyl- [ACD/Index Name]
3-[2-(2-Fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methyl-2H-pyran-2-one [ACD/IUPAC Name]
3-[2-(2-Fluorophényl)-2,3-dihydro-1,5-benzothiazépin-4-yl]-4-hydroxy-6-méthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
3-[2-(2-Fluorphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methyl-2H-pyran-2-on [German] [ACD/IUPAC Name]

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

ZINC00875068 [DBID]
ZINC00875071 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 504.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 258.8±30.1 °C
Index of Refraction: 1.659
Molar Refractivity: 102.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 8.43
ACD/KOC (pH 5.5): 53.59
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.50
Polar Surface Area: 84 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 278.8±7.0 cm3

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