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

• ChemBase ID: 510254
• Molecular Formular: C15H13F6N3O2
• Molecular Mass: 381.2730392
• Monoisotopic Mass: 381.09119599
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCC(F)(F)F
• Canonical SMILES: O=C(NCC(F)(F)F)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F6N3O2/c16-14(17,18)8-22-11(25)4-5-12-23-24-13(26-12)7-9-2-1-3-10(6-9)15(19,20)21/h1-3,6H,4-5,7-8H2,(H,22,25)
• InChIKey: WBKPYECVXHGDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1096058
• LogD (pH = 7.4): 2.1026337
• Log P: 2.1096957
• Molar Refractivity: 79.6229 cm^3
• Polarizability: 28.187216 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: 1.1
• LOG S: -5.85
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6