4,6-dimethyl-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 670491
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H16N4O3/c1-10-8-11(2)19-16(23)14(10)15(22)18-9-13-20-21-17(24-13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: DYOXRRJRPHOXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyridine-3-carboxamide
• Synonyms: 4,6-dimethyl-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.018406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2701207
• LogD (pH = 7.4): 0.27002934
• Log P: 0.27012196
• Molar Refractivity: 100.9064 cm^3
• Polarizability: 33.511932 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: -0.05
• LOG S: -2.83
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 4