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

• ChemBase ID: 386027
• Molecular Formular: C23H24F3N3O2
• Molecular Mass: 431.4507696
• Monoisotopic Mass: 431.18206168
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NC(c1ccccc1)CCC
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c1-2-7-19(17-9-4-3-5-10-17)27-20(30)12-13-21-28-29-22(31-21)15-16-8-6-11-18(14-16)23(24,25)26/h3-6,8-11,14,19H,2,7,12-13,15H2,1H3,(H,27,30)
• InChIKey: BTXUFXIQZCNWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -7.23
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.21

JChem

• Molar Refractivity: 112.3292 cm^3
• Polarizability: 41.51219 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.904796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2627387
• LogD (pH = 7.4): 4.2627387
• Log P: 4.2627387