ChemSpider 2D Image | 4-(3-Chlorophenyl)-1-methyl-8-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-3-(2-methyl-2-propanyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one | C25H33ClN4O2S

4-(3-Chlorophenyl)-1-methyl-8-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-3-(2-methyl-2-propanyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one

  • Molecular FormulaC25H33ClN4O2S
  • Average mass489.073 Da
  • Monoisotopic mass488.201263 Da
  • ChemSpider ID29263598

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-(3-chlorophenyl)-3-(1,1-dimethylethyl)-4,8-dihydro-1-methyl-8-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]- [ACD/Index Name]
4-(3-Chlorophenyl)-1-methyl-8-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-3-(2-methyl-2-propanyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one [ACD/IUPAC Name]
4-(3-Chlorophényl)-1-méthyl-8-[2-(4-méthyl-1-pipéridinyl)-2-oxoéthyl]-3-(2-méthyl-2-propanyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazépin-7(6H)-one [French] [ACD/IUPAC Name]
4-(3-Chlorphenyl)-1-methyl-8-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-3-(2-methyl-2-propanyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-on [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: 694.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 373.6±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 136.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2152.86
ACD/KOC (pH 5.5): 8457.27
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2155.27
ACD/KOC (pH 7.4): 8466.71
Polar Surface Area: 84 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 377.1±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement