3-ethyl-1-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)urea

• ChemBase ID: 318296
• Molecular Formular: C15H18F3N3O2
• Molecular Mass: 329.3175296
• Monoisotopic Mass: 329.13511149
• SMILES: N1(C(=O)CC(C1)NC(=O)NCC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCNC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O2/c1-2-19-14(23)20-11-7-13(22)21(9-11)8-10-5-3-4-6-12(10)15(16,17)18/h3-6,11H,2,7-9H2,1H3,(H2,19,20,23)
• InChIKey: IERHQWDDTTYNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)urea
• IUPAC Traditional name: 3-ethyl-1-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)urea
• Synonyms: N-ethyl-N'-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.255778
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2862954
• LogD (pH = 7.4): 1.2862949
• Log P: 1.2862955
• Molar Refractivity: 78.3717 cm^3
• Polarizability: 29.085493 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.96
• LOG S: -3.33
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3