ChemSpider 2D Image | 4-[5-Ethyl-2-oxo-5-(2-thienyl)-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]-2-thiophenecarbonitrile | C20H16N2O2S2

4-[5-Ethyl-2-oxo-5-(2-thienyl)-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]-2-thiophenecarbonitrile

  • Molecular FormulaC20H16N2O2S2
  • Average mass380.483 Da
  • Monoisotopic mass380.065308 Da
  • ChemSpider ID24702651

More details:

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

2-Thiophenecarbonitrile, 4-[5-ethyl-1,2,3,5-tetrahydro-2-oxo-5-(2-thienyl)-4,1-benzoxazepin-7-yl]- [ACD/Index Name]
4-[5-Ethyl-2-oxo-5-(2-thienyl)-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]-2-thiophencarbonitril [German] [ACD/IUPAC Name]
4-[5-Ethyl-2-oxo-5-(2-thienyl)-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]-2-thiophenecarbonitrile [ACD/IUPAC Name]
4-[5-Éthyl-2-oxo-5-(2-thiényl)-1,2,3,5-tétrahydro-4,1-benzoxazépin-7-yl]-2-thiophènecarbonitrile [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486916/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 585.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.2±30.1 °C
Index of Refraction: 1.685
Molar Refractivity: 103.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1421.30
ACD/KOC (pH 5.5): 6284.79
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1421.30
ACD/KOC (pH 7.4): 6284.79
Polar Surface Area: 119 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 272.8±5.0 cm3

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