ChemSpider 2D Image | 1-[5-Benzyl-1-(methylsulfonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone | C31H36ClN3O5S

1-[5-Benzyl-1-(methylsulfonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone

  • Molecular FormulaC31H36ClN3O5S
  • Average mass598.153 Da
  • Monoisotopic mass597.206421 Da
  • ChemSpider ID80804072

More details:

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

1-[5-Benzyl-1-(methylsulfonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-(9-chlor-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanon [German] [ACD/IUPAC Name]
1-[5-Benzyl-1-(methylsulfonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone [ACD/IUPAC Name]
1-[5-Benzyl-1-(méthylsulfonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundécin-8-yl]-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxépin-7-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[1,2,3,4,5,6,7,9-octahydro-1-(methylsulfonyl)-5-(phenylmethyl)-8H-1,5,8-benzotriazacycloundecin-8-yl]- [ACD/Index 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: 752.7±70.0 °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±35.7 °C
Index of Refraction: 1.655
Molar Refractivity: 161.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 12.09
ACD/KOC (pH 5.5): 45.56
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 611.02
ACD/KOC (pH 7.4): 2302.88
Polar Surface Area: 88 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 439.1±5.0 cm3

Click to predict properties on the Chemicalize site


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