ChemSpider 2D Image | [5-Benzyl-12-chloro-1-(cyclopropylcarbonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl](4-methyl-5-pyrimidinyl)methanone | C29H32ClN5O2

[5-Benzyl-12-chloro-1-(cyclopropylcarbonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl](4-methyl-5-pyrimidinyl)methanone

  • Molecular FormulaC29H32ClN5O2
  • Average mass518.050 Da
  • Monoisotopic mass517.224426 Da
  • ChemSpider ID77198732

More details:

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

[5-Benzyl-12-chlor-1-(cyclopropylcarbonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl](4-methyl-5-pyrimidinyl)methanon [German] [ACD/IUPAC Name]
[5-Benzyl-12-chloro-1-(cyclopropylcarbonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl](4-methyl-5-pyrimidinyl)methanone [ACD/IUPAC Name]
[5-Benzyl-12-chloro-1-(cyclopropylcarbonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundécin-8-yl](4-méthyl-5-pyrimidinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [12-chloro-1-(cyclopropylcarbonyl)-1,2,3,4,5,6,7,9-octahydro-5-(phenylmethyl)-8H-1,5,8-benzotriazacycloundecin-8-yl](4-methyl-5-pyrimidinyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 749.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 406.9±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 144.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.28
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 19.26
ACD/KOC (pH 7.4): 148.91
Polar Surface Area: 70 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 408.7±3.0 cm3

Click to predict properties on the Chemicalize site


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