ChemSpider 2D Image | 3-{[(3-{[(9-Chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](isobutyl)amino}-2-methyl-3-oxopropyl)amino]methyl}phenyl acetate | C27H35ClN2O5

3-{[(3-{[(9-Chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](isobutyl)amino}-2-methyl-3-oxopropyl)amino]methyl}phenyl acetate

  • Molecular FormulaC27H35ClN2O5
  • Average mass503.030 Da
  • Monoisotopic mass502.223450 Da
  • ChemSpider ID58895044

More details:

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

3-{[(3-{[(9-Chlor-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](isobutyl)amino}-2-methyl-3-oxopropyl)amino]methyl}phenyl-acetat [German] [ACD/IUPAC Name]
3-{[(3-{[(9-Chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](isobutyl)amino}-2-methyl-3-oxopropyl)amino]methyl}phenyl acetate [ACD/IUPAC Name]
Acétate de 3-{[(3-{[(9-chloro-3,4-dihydro-2H-1,5-benzodioxépin-7-yl)méthyl](isobutyl)amino}-2-méthyl-3-oxopropyl)amino]méthyl}phényle [French] [ACD/IUPAC Name]
Propanamide, 3-[[[3-(acetyloxy)phenyl]methyl]amino]-N-[(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)- [ACD/Index 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: 616.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.7±31.5 °C
Index of Refraction: 1.554
Molar Refractivity: 136.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 4.86
ACD/KOC (pH 5.5): 20.77
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 243.51
ACD/KOC (pH 7.4): 1041.37
Polar Surface Area: 77 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 425.2±3.0 cm3

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