N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 703481
• Molecular Formular: C15H10F2N4O3
• Molecular Mass: 332.2617064
• Monoisotopic Mass: 332.07209664
• SMILES: c1(nc(no1)CNC(=O)c1c[nH]c(=O)cc1)c1c(F)cccc1F
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C15H10F2N4O3/c16-9-2-1-3-10(17)13(9)15-20-11(21-24-15)7-19-14(23)8-4-5-12(22)18-6-8/h1-6H,7H2,(H,18,22)(H,19,23)
• InChIKey: XIFCIXHHFPHNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.572854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4446621
• LogD (pH = 7.4): 1.4443994
• Log P: 1.4446658
• Molar Refractivity: 91.0372 cm^3
• Polarizability: 29.38023 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.54
• LOG S: -2.47
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 4