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

• ChemBase ID: 225053
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2[nH]cc(c(=O)c2)OC)ccc1OC
• InChI: InChI=1S/C17H20N2O5/c1-22-14-5-4-11(8-15(14)23-2)6-7-18-17(21)12-9-13(20)16(24-3)10-19-12/h4-5,8-10H,6-7H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: CFDIAAOKSFCBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280963
• PubChem CID: 27448407

CALCULATED PROPERTIES

• Acid pKa: 7.4758515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8774228
• LogD (pH = 7.4): 0.6340798
• Log P: 0.88190645
• Molar Refractivity: 90.6532 cm^3
• Polarizability: 33.87804 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds