ChemSpider 2D Image | 1-[(9-Chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-{3-[(dimethylamino)methyl]-4-fluorobenzyl}urea | C21H25ClFN3O3

1-[(9-Chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-{3-[(dimethylamino)methyl]-4-fluorobenzyl}urea

  • Molecular FormulaC21H25ClFN3O3
  • Average mass421.893 Da
  • Monoisotopic mass421.156860 Da
  • ChemSpider ID32001810

More details:






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

1-[(9-Chlor-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-{3-[(dimethylamino)methyl]-4-fluorbenzyl}harnstoff [German] [ACD/IUPAC Name]
1-[(9-Chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-{3-[(dimethylamino)methyl]-4-fluorobenzyl}urea [ACD/IUPAC Name]
1-[(9-Chloro-3,4-dihydro-2H-1,5-benzodioxépin-7-yl)méthyl]-3-{3-[(diméthylamino)méthyl]-4-fluorobenzyl}urée [French] [ACD/IUPAC Name]
Urea, N-[(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N'-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 597.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.9±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.87
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 15.84
ACD/KOC (pH 7.4): 123.67
Polar Surface Area: 63 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 333.6±3.0 cm3

Click to predict properties on the Chemicalize site






Advertisement