ChemSpider 2D Image | 4-(2,5-Dimethoxyphenyl)-1-(2,4-dimethylphenyl)-8-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one | C34H36N4O4S

4-(2,5-Dimethoxyphenyl)-1-(2,4-dimethylphenyl)-8-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one

  • Molecular FormulaC34H36N4O4S
  • Average mass596.739 Da
  • Monoisotopic mass596.245728 Da
  • ChemSpider ID22623023

More details:

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

1H-Pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one, 4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-4,8-dihydro-8-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-phenyl- [ACD/Index Name]
4-(2,5-Dimethoxyphenyl)-1-(2,4-dimethylphenyl)-8-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-on [German] [ACD/IUPAC Name]
4-(2,5-Dimethoxyphenyl)-1-(2,4-dimethylphenyl)-8-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one [ACD/IUPAC Name]
4-(2,5-Diméthoxyphényl)-1-(2,4-diméthylphényl)-8-[2-oxo-2-(1-pyrrolidinyl)éthyl]-3-phényl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazépin-7(6H)-one [French] [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: 828.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.4±3.0 kJ/mol
Flash Point: 454.7±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 170.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.98
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3964.96
ACD/KOC (pH 5.5): 13098.21
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3964.99
ACD/KOC (pH 7.4): 13098.31
Polar Surface Area: 102 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 463.4±7.0 cm3

Click to predict properties on the Chemicalize site


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