N-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 226722
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CNC(=O)c1cc(=O)c(cn1C)OC
• InChI: InChI=1S/C17H20N2O5/c1-19-10-16(24-4)13(20)8-12(19)17(21)18-9-11-5-6-14(22-2)15(7-11)23-3/h5-8,10H,9H2,1-4H3,(H,18,21)
• InChIKey: PEFRYJVYIJMQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1-methyl-4-oxopyridine-2-carboxamide

Database IDs

• PubChem SID: 164282632
• PubChem CID: 71753876

CALCULATED PROPERTIES

• Acid pKa: 14.743421
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.97628284
• LogD (pH = 7.4): 0.976293
• Log P: 0.97629315
• Molar Refractivity: 91.1929 cm^3
• Polarizability: 33.876095 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds