ChemSpider 2D Image | 3-({(1,3-Benzodioxol-5-ylmethyl)[(1-cyclohexyl-1H-tetrazol-5-yl)methyl]amino}methyl)-6,7-dimethyl-2(1H)-quinolinone | C28H32N6O3

3-({(1,3-Benzodioxol-5-ylmethyl)[(1-cyclohexyl-1H-tetrazol-5-yl)methyl]amino}methyl)-6,7-dimethyl-2(1H)-quinolinone

  • Molecular FormulaC28H32N6O3
  • Average mass500.592 Da
  • Monoisotopic mass500.253601 Da
  • ChemSpider ID991003

More details:






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

2(1H)-Quinolinone, 3-[[(1,3-benzodioxol-5-ylmethyl)[(1-cyclohexyl-1H-tetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl- [ACD/Index Name]
3-({(1,3-Benzodioxol-5-ylmethyl)[(1-cyclohexyl-1H-tetrazol-5-yl)methyl]amino}methyl)-6,7-dimethyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-({(1,3-Benzodioxol-5-ylméthyl)[(1-cyclohexyl-1H-tétrazol-5-yl)méthyl]amino}méthyl)-6,7-diméthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-({(1,3-Benzodioxol-5-ylmethyl)[(1-cyclohexyl-1H-tetrazol-5-yl)methyl]amino}methyl)-6,7-dimethyl-2(1H)-quinolinone [ACD/IUPAC Name]

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

ASN 04369865 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 733.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 397.2±32.9 °C
Index of Refraction: 1.702
Molar Refractivity: 139.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 435.35
ACD/KOC (pH 5.5): 2676.42
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 445.62
ACD/KOC (pH 7.4): 2739.61
Polar Surface Area: 94 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 360.6±7.0 cm3

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