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

• ChemBase ID: 225012
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C16H18N2O4/c1-21-12-5-3-11(4-6-12)7-8-17-16(20)13-9-14(19)15(22-2)10-18-13/h3-6,9-10H,7-8H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: LVACPLWHCGTPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280922
• PubChem CID: 27448408

CALCULATED PROPERTIES

• Acid pKa: 7.4758515
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.035094
• LogD (pH = 7.4): 0.7917511
• Log P: 1.0395777
• Molar Refractivity: 84.19 cm^3
• Polarizability: 31.337883 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds