ChemSpider 2D Image | 2-[4-(1,3-Benzodioxol-5-yl)-1-(2-chlorophenyl)-3-(2-methyl-2-propanyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide | C28H29ClN4O4S

2-[4-(1,3-Benzodioxol-5-yl)-1-(2-chlorophenyl)-3-(2-methyl-2-propanyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide

  • Molecular FormulaC28H29ClN4O4S
  • Average mass553.072 Da
  • Monoisotopic mass552.159790 Da
  • ChemSpider ID22599487

More details:

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

2-[4-(1,3-Benzodioxol-5-yl)-1-(2-chlorophenyl)-3-(2-methyl-2-propanyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-yl)-1-(2-chlorophényl)-3-(2-méthyl-2-propanyl)-7-oxo-1,4,6,7-tétrahydro-8H-pyrazolo[3,4-e][1,4]thiazépin-8-yl]-N-cyclopropylacétamide [French] [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-yl)-1-(2-chlorphenyl)-3-(2-methyl-2-propanyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamid [German] [ACD/IUPAC Name]
8H-Pyrazolo[3,4-e][1,4]thiazepine-8-acetamide, 4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-N-cyclopropyl-3-(1,1-dimethylethyl)-1,4,6,7-tetrahydro-7-oxo- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 789.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 431.5±32.9 °C
Index of Refraction: 1.710
Molar Refractivity: 147.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 738.37
ACD/KOC (pH 5.5): 3932.85
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 738.39
ACD/KOC (pH 7.4): 3932.95
Polar Surface Area: 111 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 376.7±7.0 cm3

Click to predict properties on the Chemicalize site


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