ChemSpider 2D Image | 6-(1-Azepanylsulfonyl)-4-{2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one | C26H31FN4O5S

6-(1-Azepanylsulfonyl)-4-{2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

  • Molecular FormulaC26H31FN4O5S
  • Average mass530.612 Da
  • Monoisotopic mass530.199890 Da
  • ChemSpider ID13140113

More details:

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

2H-1,4-Benzoxazin-3(4H)-one, 4-[2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethyl]-6-[(hexahydro-1H-azepin-1-yl)sulfonyl]- [ACD/Index Name]
6-(1-Azepanylsulfonyl)-4-{2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
6-(1-Azépanylsulfonyl)-4-{2-[4-(4-fluorophényl)-1-pipérazinyl]-2-oxoéthyl}-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
6-(1-Azepanylsulfonyl)-4-{2-[4-(4-fluorphenyl)-1-piperazinyl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 803.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.8±3.0 kJ/mol
Flash Point: 439.6±37.1 °C
Index of Refraction: 1.613
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.69
ACD/KOC (pH 5.5): 882.89
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 91.94
ACD/KOC (pH 7.4): 885.28
Polar Surface Area: 99 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 392.2±3.0 cm3

Click to predict properties on the Chemicalize site


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