5-ethyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,2-oxazole-4-carboxamide

• ChemBase ID: 614514
• Molecular Formular: C18H18F3N3O3
• Molecular Mass: 381.3490296
• Monoisotopic Mass: 381.13002611
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c(C(F)(F)F)cccc3)C2)c(onc1)CC
• Canonical SMILES: CCc1oncc1C(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3/c1-2-15-13(8-22-27-15)17(26)23-12-7-16(25)24(10-12)9-11-5-3-4-6-14(11)18(19,20)21/h3-6,8,12H,2,7,9-10H2,1H3,(H,23,26)
• InChIKey: UVXGMZSCXPPZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-ethyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,2-oxazole-4-carboxamide
• Synonyms: 5-ethyl-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-yl}isoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.303213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9801601
• LogD (pH = 7.4): 1.9801601
• Log P: 1.9801606
• Molar Refractivity: 91.8359 cm^3
• Polarizability: 33.305386 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.2
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6