ChemSpider 2D Image | [5-Benzyl-1-(methylsulfonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl][4-methoxy-3-(1-pyrrolidinylmethyl)phenyl]methanone | C33H42N4O4S

[5-Benzyl-1-(methylsulfonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl][4-methoxy-3-(1-pyrrolidinylmethyl)phenyl]methanone

  • Molecular FormulaC33H42N4O4S
  • Average mass590.776 Da
  • Monoisotopic mass590.292664 Da
  • ChemSpider ID77205419

More details:

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

[5-Benzyl-1-(methylsulfonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl][4-methoxy-3-(1-pyrrolidinylmethyl)phenyl]methanon [German] [ACD/IUPAC Name]
[5-Benzyl-1-(methylsulfonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl][4-methoxy-3-(1-pyrrolidinylmethyl)phenyl]methanone [ACD/IUPAC Name]
[5-Benzyl-1-(méthylsulfonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundécin-8-yl][4-méthoxy-3-(1-pyrrolidinylméthyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-methoxy-3-(1-pyrrolidinylmethyl)phenyl][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: 1.3±0.1 g/cm3
Boiling Point: 736.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 399.0±35.7 °C
Index of Refraction: 1.648
Molar Refractivity: 167.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.48
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.92
Polar Surface Area: 82 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 460.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement