ChemSpider 2D Image | 1-[3-(4-{[6-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexyl]oxy}butyl)benzyl]urea | C27H41N3O5

1-[3-(4-{[6-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexyl]oxy}butyl)benzyl]urea

  • Molecular FormulaC27H41N3O5
  • Average mass487.632 Da
  • Monoisotopic mass487.304626 Da
  • ChemSpider ID26628856

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[3-(4-{[6-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexyl]oxy}butyl)benzyl]harnstoff [German] [ACD/IUPAC Name]
1-[3-(4-{[6-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexyl]oxy}butyl)benzyl]urea [ACD/IUPAC Name]
1-[3-(4-{[6-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxyméthyl)phényl]éthyl}amino)hexyl]oxy}butyl)benzyl]urée [French] [ACD/IUPAC Name]
Urea, N-[[3-[4-[[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]oxy]butyl]phenyl]methyl]- [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: 696.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.2±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 138.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.58
Polar Surface Area: 137 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 416.1±3.0 cm3

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