ChemSpider 2D Image | 3-[(6-{2-[Isopropyl(phenyl)amino]-2-oxoethyl}-5-oxo-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-4-yl)amino]benzoic acid | C34H30N6O4

3-[(6-{2-[Isopropyl(phenyl)amino]-2-oxoethyl}-5-oxo-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-4-yl)amino]benzoic acid

  • Molecular FormulaC34H30N6O4
  • Average mass586.640 Da
  • Monoisotopic mass586.232849 Da
  • ChemSpider ID26362458

More details:

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

3-[(6-{2-[Isopropyl(phenyl)amino]-2-oxoethyl}-5-oxo-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-4-yl)amino]benzoesäure [German] [ACD/IUPAC Name]
3-[(6-{2-[Isopropyl(phenyl)amino]-2-oxoethyl}-5-oxo-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-4-yl)amino]benzoic acid [ACD/IUPAC Name]
Acide 3-[(6-{2-[isopropyl(phényl)amino]-2-oxoéthyl}-5-oxo-1-phényl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazépin-4-yl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[5,6-dihydro-6-[2-[(1-methylethyl)phenylamino]-2-oxoethyl]-5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-4-yl]amino]- [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: 898.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.8±3.0 kJ/mol
Flash Point: 497.3±37.1 °C
Index of Refraction: 1.686
Molar Refractivity: 168.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 158.25
ACD/KOC (pH 5.5): 582.89
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 4.00
ACD/KOC (pH 7.4): 14.74
Polar Surface Area: 121 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 441.6±7.0 cm3

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