N-[(6-methylpyridin-2-yl)methyl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 562127
• Molecular Formular: C24H22N4O2
• Molecular Mass: 398.45708
• Monoisotopic Mass: 398.17427596
• SMILES: n1c(oc(n1)CCC(=O)NCc1nc(ccc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(cc1)c1ccccc1)NCc1cccc(n1)C
• InChI: InChI=1S/C24H22N4O2/c1-17-6-5-9-21(26-17)16-25-22(29)14-15-23-27-28-24(30-23)20-12-10-19(11-13-20)18-7-3-2-4-8-18/h2-13H,14-16H2,1H3,(H,25,29)
• InChIKey: QDBKXXGCEYSPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methylpyridin-2-yl)methyl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[(6-methylpyridin-2-yl)methyl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: 3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6245804
• LogD (pH = 7.4): 2.7097797
• Log P: 2.710985
• Molar Refractivity: 125.7993 cm^3
• Polarizability: 45.72036 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -6.26
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7