ChemSpider 2D Image | 1-(5-Isopropyl-8-{[2-methyl-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl)-2-methoxyethanone | C26H33F3N4O3

1-(5-Isopropyl-8-{[2-methyl-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl)-2-methoxyethanone

  • Molecular FormulaC26H33F3N4O3
  • Average mass506.560 Da
  • Monoisotopic mass506.250488 Da
  • ChemSpider ID77197573

More details:

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

1-(5-Isopropyl-8-{[2-methyl-6-(trifluormethyl)-3-pyridinyl]carbonyl}-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl)-2-methoxyethanon [German] [ACD/IUPAC Name]
1-(5-Isopropyl-8-{[2-methyl-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl)-2-methoxyethanone [ACD/IUPAC Name]
1-(5-Isopropyl-8-{[2-méthyl-6-(trifluorométhyl)-3-pyridinyl]carbonyl}-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundécin-1-yl)-2-méthoxyéthanone [French] [ACD/IUPAC Name]
Ethanone, 2-methoxy-1-[2,3,4,5,6,7,8,9-octahydro-5-(1-methylethyl)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]carbonyl]-1H-1,5,8-benzotriazacycloundecin-1-yl]- [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: 639.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 340.8±31.5 °C
Index of Refraction: 1.524
Molar Refractivity: 130.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.73
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 3.74
ACD/KOC (pH 7.4): 27.43
Polar Surface Area: 66 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 424.4±3.0 cm3

Click to predict properties on the Chemicalize site


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