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

• ChemBase ID: 632648
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O3/c1-11-8-12(2)20-18(24)16(11)17(23)19-10-14-21-15(25-22-14)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: BJQIDTBETRRHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.015221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6041144
• LogD (pH = 7.4): 1.6040194
• Log P: 1.6041157
• Molar Refractivity: 94.8416 cm^3
• Polarizability: 34.599365 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -2.46
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 5