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

• ChemBase ID: 477365
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C18H18N4O3/c1-10-8-11(2)20-18(24)15(10)17(23)19-9-13-4-6-14(7-5-13)16-21-12(3)25-22-16/h4-8H,9H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: NGCAZPROLVXDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.682954
• LogD (pH = 7.4): 1.6828632
• Log P: 1.6829553
• Molar Refractivity: 106.0201 cm^3
• Polarizability: 35.26603 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: 1.39
• LOG S: -2.85
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 4