ChemSpider 2D Image | 1-(4-Methylphenyl)-3-(2-methyl-2-propanyl)-8-[2-(4-morpholinyl)-2-oxoethyl]-4-(3-thienyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one | C27H32N4O3S2

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

  • Molecular FormulaC27H32N4O3S2
  • Average mass524.698 Da
  • Monoisotopic mass524.191589 Da
  • ChemSpider ID21546013

More details:

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

1-(4-Methylphenyl)-3-(2-methyl-2-propanyl)-8-[2-(4-morpholinyl)-2-oxoethyl]-4-(3-thienyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-on [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-3-(2-methyl-2-propanyl)-8-[2-(4-morpholinyl)-2-oxoethyl]-4-(3-thienyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one [ACD/IUPAC Name]
1-(4-Méthylphényl)-3-(2-méthyl-2-propanyl)-8-[2-(4-morpholinyl)-2-oxoéthyl]-4-(3-thiényl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazépin-7(6H)-one [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one, 3-(1,1-dimethylethyl)-4,8-dihydro-1-(4-methylphenyl)-8-[2-(4-morpholinyl)-2-oxoethyl]-4-(3-thienyl)- [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: 752.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 409.0±32.9 °C
Index of Refraction: 1.675
Molar Refractivity: 147.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 565.25
ACD/KOC (pH 5.5): 3248.20
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 565.32
ACD/KOC (pH 7.4): 3248.57
Polar Surface Area: 121 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 393.2±7.0 cm3

Click to predict properties on the Chemicalize site


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