3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 473428
• Molecular Formular: C24H22N4O2
• Molecular Mass: 398.45708
• Monoisotopic Mass: 398.17427596
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H22N4O2/c29-22(26-17-19-5-4-14-25-16-19)12-13-23-27-28-24(30-23)15-18-8-10-21(11-9-18)20-6-2-1-3-7-20/h1-11,14,16H,12-13,15,17H2,(H,26,29)
• InChIKey: UKVHAYIAHMXDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.55861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3582377
• LogD (pH = 7.4): 2.4297633
• Log P: 2.430777
• Molar Refractivity: 115.791 cm^3
• Polarizability: 45.008755 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -5.69
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8