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

• ChemBase ID: 227588
• Molecular Formular: C12H18N2O5
• Molecular Mass: 270.28172
• Monoisotopic Mass: 270.12157169
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)Cn1cc(OC)c(=O)cc1CO
• InChI: InChI=1S/C12H18N2O5/c1-18-4-3-13-12(17)7-14-6-11(19-2)10(16)5-9(14)8-15/h5-6,15H,3-4,7-8H2,1-2H3,(H,13,17)
• InChIKey: OCEGFHWFTPHAQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283498
• PubChem CID: 16853213

CALCULATED PROPERTIES

• Acid pKa: 14.672875
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4742935
• LogD (pH = 7.4): -1.4742934
• Log P: -1.4742934
• Molar Refractivity: 70.8395 cm^3
• Polarizability: 26.156404 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds