ChemSpider 2D Image | 5-{3-[1-Acetyl-5-(2-ethoxybenzyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-3-oxopropyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one | C35H43N5O4

5-{3-[1-Acetyl-5-(2-ethoxybenzyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-3-oxopropyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC35H43N5O4
  • Average mass597.747 Da
  • Monoisotopic mass597.331482 Da
  • ChemSpider ID80806784

More details:

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

2H-Benzimidazol-2-one, 5-[3-[1-acetyl-5-[(2-ethoxyphenyl)methyl]-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-3-oxopropyl]-1,3-dihydro-1,3-dimethyl- [ACD/Index Name]
5-{3-[1-Acetyl-5-(2-ethoxybenzyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-3-oxopropyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-{3-[1-Acetyl-5-(2-ethoxybenzyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-3-oxopropyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-{3-[1-Acétyl-5-(2-éthoxybenzyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundécin-8-yl]-3-oxopropyl}-1,3-diméthyl-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC 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: 796.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.9±3.0 kJ/mol
Flash Point: 435.6±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 170.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 3.26
ACD/KOC (pH 5.5): 17.21
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 166.03
ACD/KOC (pH 7.4): 877.29
Polar Surface Area: 77 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 504.4±3.0 cm3

Click to predict properties on the Chemicalize site


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