ChemSpider 2D Image | 1-(2,3-Dimethylphenyl)-4-(2-methoxyphenyl)-8-[2-(4-morpholinyl)-2-oxoethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one | C33H34N4O4S

1-(2,3-Dimethylphenyl)-4-(2-methoxyphenyl)-8-[2-(4-morpholinyl)-2-oxoethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one

  • Molecular FormulaC33H34N4O4S
  • Average mass582.713 Da
  • Monoisotopic mass582.230103 Da
  • ChemSpider ID21546925

More details:

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

1-(2,3-Dimethylphenyl)-4-(2-methoxyphenyl)-8-[2-(4-morpholinyl)-2-oxoethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-on [German] [ACD/IUPAC Name]
1-(2,3-Dimethylphenyl)-4-(2-methoxyphenyl)-8-[2-(4-morpholinyl)-2-oxoethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one [ACD/IUPAC Name]
1-(2,3-Diméthylphényl)-4-(2-méthoxyphényl)-8-[2-(4-morpholinyl)-2-oxoéthyl]-3-phényl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazépin-7(6H)-one [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one, 1-(2,3-dimethylphenyl)-4,8-dihydro-4-(2-methoxyphenyl)-8-[2-(4-morpholinyl)-2-oxoethyl]-3-phenyl- [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: 837.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.7±3.0 kJ/mol
Flash Point: 460.2±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 166.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2163.34
ACD/KOC (pH 5.5): 8489.42
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2163.36
ACD/KOC (pH 7.4): 8489.48
Polar Surface Area: 102 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 448.3±7.0 cm3

Click to predict properties on the Chemicalize site


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