ChemSpider 2D Image | 2-[4-(3,4-Dimethoxyphenyl)-1-(4-methoxyphenyl)-3-(2-methyl-2-propanyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide | C31H40N4O6S

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

  • Molecular FormulaC31H40N4O6S
  • Average mass596.737 Da
  • Monoisotopic mass596.266846 Da
  • ChemSpider ID21546262

More details:






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

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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 798.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.1±3.0 kJ/mol
Flash Point: 436.5±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 163.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 682.93
ACD/KOC (pH 5.5): 3719.02
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 683.03
ACD/KOC (pH 7.4): 3719.57
Polar Surface Area: 129 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 482.0±7.0 cm3

Click to predict properties on the Chemicalize site






Advertisement