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

• ChemBase ID: 225117
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cc(=O)c(cn2C)OC)ccc1OC
• InChI: InChI=1S/C18H22N2O5/c1-20-11-17(25-4)14(21)10-13(20)18(22)19-8-7-12-5-6-15(23-2)16(9-12)24-3/h5-6,9-11H,7-8H2,1-4H3,(H,19,22)
• InChIKey: DQWHBWJVNLNCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281027
• PubChem CID: 56723687

CALCULATED PROPERTIES

• Acid pKa: 14.974961
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2649354
• LogD (pH = 7.4): 1.2649541
• Log P: 1.2649543
• Molar Refractivity: 95.9479 cm^3
• Polarizability: 35.711735 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds