ChemSpider 2D Image | 2-[4-(1,3-Benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-sec-butylacetamide | C33H34N4O4S

2-[4-(1,3-Benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-sec-butylacetamide

  • Molecular FormulaC33H34N4O4S
  • Average mass582.713 Da
  • Monoisotopic mass582.230103 Da
  • ChemSpider ID21546697

More details:

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

2-[4-(1,3-Benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-sec-butylacetamid [German] [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-sec-butylacetamide [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-yl)-1-(2,3-diméthylphényl)-7-oxo-3-phényl-1,4,6,7-tétrahydro-8H-pyrazolo[3,4-e][1,4]thiazépin-8-yl]-N-sec-butylacétamide [French] [ACD/IUPAC Name]
8H-Pyrazolo[3,4-e][1,4]thiazepine-8-acetamide, 4-(1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-1,4,6,7-tetrahydro-N-(1-methylpropyl)-7-oxo-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: 837.5±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: 460.3±34.3 °C
Index of Refraction: 1.670
Molar Refractivity: 164.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3996.99
ACD/KOC (pH 5.5): 13173.87
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3997.02
ACD/KOC (pH 7.4): 13173.96
Polar Surface Area: 111 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 441.3±7.0 cm3

Click to predict properties on the Chemicalize site


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