ChemSpider 2D Image | 2-[4-(2,5-Dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-(2-methyl-2-propanyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide | C31H40N4O5S

2-[4-(2,5-Dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-(2-methyl-2-propanyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide

  • Molecular FormulaC31H40N4O5S
  • Average mass580.738 Da
  • Monoisotopic mass580.271912 Da
  • ChemSpider ID21545602

More details:

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

2-[4-(2,5-Dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-(2-methyl-2-propanyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamid [German] [ACD/IUPAC Name]
2-[4-(2,5-Dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-(2-methyl-2-propanyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide [ACD/IUPAC Name]
2-[4-(2,5-Diméthoxyphényl)-1-(2,4-diméthylphényl)-3-(2-méthyl-2-propanyl)-7-oxo-1,4,6,7-tétrahydro-8H-pyrazolo[3,4-e][1,4]thiazépin-8-yl]-N-(2-méthoxyéthyl)acétamide [French] [ACD/IUPAC Name]
8H-Pyrazolo[3,4-e][1,4]thiazepine-8-acetamide, 4-(2,5-dimethoxyphenyl)-3-(1,1-dimethylethyl)-1-(2,4-dimethylphenyl)-1,4,6,7-tetrahydro-N-(2-methoxyethyl)-7-oxo- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 789.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 431.1±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 162.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2639.31
ACD/KOC (pH 5.5): 9787.73
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2639.65
ACD/KOC (pH 7.4): 9788.99
Polar Surface Area: 120 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 474.7±7.0 cm3

Click to predict properties on the Chemicalize site


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