ChemSpider 2D Image | 1-{5-Benzyl-8-[(4-chlorophenyl)acetyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanone | C32H38ClN3O2

1-{5-Benzyl-8-[(4-chlorophenyl)acetyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanone

  • Molecular FormulaC32H38ClN3O2
  • Average mass532.116 Da
  • Monoisotopic mass531.265259 Da
  • ChemSpider ID113558889

More details:

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

1-{5-Benzyl-8-[(4-chlorophenyl)acetyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanone [ACD/IUPAC Name]
1-{5-Benzyl-8-[(4-chlorphenyl)acetyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanon [German] [ACD/IUPAC Name]
1-{5-Benzyl-8-[2-(4-chlorophényl)acétyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundécin-1-yl}-3-méthyl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[8-[2-(4-chlorophenyl)acetyl]-2,3,4,5,6,7,8,9-octahydro-5-(phenylmethyl)-1H-1,5,8-benzotriazacycloundecin-1-yl]-3-methyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 722.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 390.7±32.9 °C
Index of Refraction: 1.581
Molar Refractivity: 153.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 33.86
ACD/KOC (pH 5.5): 96.47
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 1703.39
ACD/KOC (pH 7.4): 4853.33
Polar Surface Area: 44 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 461.5±3.0 cm3

Click to predict properties on the Chemicalize site


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