N-benzyl-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase ID: 524000
• Molecular Formular: C20H18F3N3O2
• Molecular Mass: 389.3710296
• Monoisotopic Mass: 389.13511149
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O2/c21-20(22,23)16-8-4-7-15(11-16)12-19-26-25-18(28-19)10-9-17(27)24-13-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,24,27)
• InChIKey: HFQGKUALAUFYCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC Traditional name: N-benzyl-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• Synonyms: N-benzyl-3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8790727
• LogD (pH = 7.4): 2.8790727
• Log P: 2.8790727
• Molar Refractivity: 98.7854 cm^3
• Polarizability: 36.043888 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -6.0
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7