ChemSpider 2D Image | 8-[(4-{[3-(Trifluoromethyl)phenyl]sulfonyl}-1,4-diazepan-1-yl)methyl]-2,9-dihydro-3H-pyridazino[3,4,5-de]quinazolin-3-one | C22H21F3N6O3S

8-[(4-{[3-(Trifluoromethyl)phenyl]sulfonyl}-1,4-diazepan-1-yl)methyl]-2,9-dihydro-3H-pyridazino[3,4,5-de]quinazolin-3-one

  • Molecular FormulaC22H21F3N6O3S
  • Average mass506.501 Da
  • Monoisotopic mass506.134796 Da
  • ChemSpider ID58950297

More details:

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

3H-Pyridazino[3,4,5-de]quinazolin-3-one, 8-[[hexahydro-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-1H-1,4-diazepin-1-yl]methyl]-2,9-dihydro- [ACD/Index Name]
8-[(4-{[3-(Trifluormethyl)phenyl]sulfonyl}-1,4-diazepan-1-yl)methyl]-2,9-dihydro-3H-pyridazino[3,4,5-de]chinazolin-3-on [German] [ACD/IUPAC Name]
8-[(4-{[3-(Trifluoromethyl)phenyl]sulfonyl}-1,4-diazepan-1-yl)methyl]-2,9-dihydro-3H-pyridazino[3,4,5-de]quinazolin-3-one [ACD/IUPAC Name]
8-[(4-{[3-(Trifluorométhyl)phényl]sulfonyl}-1,4-diazépan-1-yl)méthyl]-2,9-dihydro-3H-pyridazino[3,4,5-de]quinazolin-3-one [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 122.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 9.57
ACD/KOC (pH 5.5): 158.26
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.61
ACD/KOC (pH 7.4): 225.15
Polar Surface Area: 115 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 60.1±7.0 dyne/cm
Molar Volume: 315.8±7.0 cm3

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