2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 225090
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cn1cc(OC)c(=O)cc1CO
• InChI: InChI=1S/C18H22N2O5/c1-24-15-5-3-13(4-6-15)7-8-19-18(23)11-20-10-17(25-2)16(22)9-14(20)12-21/h3-6,9-10,21H,7-8,11-12H2,1-2H3,(H,19,23)
• InChIKey: SVWJVZQTTKITEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164281000
• PubChem CID: 56723667

CALCULATED PROPERTIES

• Acid pKa: 14.686674
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4281451
• LogD (pH = 7.4): 0.42814517
• Log P: 0.4281452
• Molar Refractivity: 95.6268 cm^3
• Polarizability: 35.65588 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds