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

• ChemBase ID: 438340
• Molecular Formular: C22H22F3N3O2
• Molecular Mass: 417.4241896
• Monoisotopic Mass: 417.16641162
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCC(c1ccccc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCC(c1ccccc1)C
• InChI: InChI=1S/C22H22F3N3O2/c1-15(17-7-3-2-4-8-17)14-26-19(29)10-11-20-27-28-21(30-20)13-16-6-5-9-18(12-16)22(23,24)25/h2-9,12,15H,10-11,13-14H2,1H3,(H,26,29)
• InChIKey: ZFHVHNPYKPGYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5327065
• LogD (pH = 7.4): 3.5327067
• Log P: 3.5327067
• Molar Refractivity: 108.012 cm^3
• Polarizability: 39.689445 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -6.74
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8