ChemSpider 2D Image | 2-(2,4-Difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine | C21H21F2N3OS

2-(2,4-Difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

  • Molecular FormulaC21H21F2N3OS
  • Average mass401.473 Da
  • Monoisotopic mass401.137329 Da
  • ChemSpider ID22137071

More details:

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

1,5-Benzothiazepine, 2-(2,4-difluorophenyl)-2,3,4,5-tetrahydro-8-methoxy-5-[(2-methyl-1H-imidazol-4-yl)methyl]- [ACD/Index Name]
2-(2,4-Difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine [ACD/IUPAC Name]
2-(2,4-Difluorophényl)-8-méthoxy-5-[(2-méthyl-1H-imidazol-4-yl)méthyl]-2,3,4,5-tétrahydro-1,5-benzothiazépine [French] [ACD/IUPAC Name]
2-(2,4-Difluorphenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin [German] [ACD/IUPAC 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: 612.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 323.9±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 19.75
ACD/KOC (pH 5.5): 88.78
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 654.19
ACD/KOC (pH 7.4): 2940.03
Polar Surface Area: 66 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 307.3±3.0 cm3

Click to predict properties on the Chemicalize site


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