ChemSpider 2D Image | 1-(4-Aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]-1-pyrrolidinyl}-2-oxoethyl)urea | C21H26N4O2S

1-(4-Aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]-1-pyrrolidinyl}-2-oxoethyl)urea

  • Molecular FormulaC21H26N4O2S
  • Average mass398.522 Da
  • Monoisotopic mass398.177643 Da
  • ChemSpider ID35035560

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-(4-Aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]-1-pyrrolidinyl}-2-oxoethyl)harnstoff [German] [ACD/IUPAC Name]
1-(4-Aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]-1-pyrrolidinyl}-2-oxoethyl)urea [ACD/IUPAC Name]
1-(4-Aminobenzyl)-3-(2-{(2R)-2-[2-(méthylsulfanyl)phényl]-1-pyrrolidinyl}-2-oxoéthyl)urée [French] [ACD/IUPAC Name]
1-(4-Aminobenzyl)-3-(2-{(2r)-2-[2-(Methylsulfanyl)phenyl]pyrrolidin-1-Yl}-2-Oxoethyl)urea
Urea, N-[(4-aminophenyl)methyl]-N'-[2-[(2R)-2-[2-(methylthio)phenyl]-1-pyrrolidinyl]-2-oxoethyl]- [ACD/Index Name]
6B4

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 684.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 367.9±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 114.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 18.81
ACD/KOC (pH 5.5): 279.64
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.93
ACD/KOC (pH 7.4): 296.33
Polar Surface Area: 113 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 311.0±5.0 cm3

Click to predict properties on the Chemicalize site


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