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

• ChemBase ID: 225087
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NC(C)C
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)NC(C)C)OC
• InChI: InChI=1S/C12H18N2O4/c1-8(2)13-12(17)6-14-5-11(18-3)10(16)4-9(14)7-15/h4-5,8,15H,6-7H2,1-3H3,(H,13,17)
• InChIKey: KFHVJRNATPDCRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280997
• PubChem CID: 16853211

CALCULATED PROPERTIES

• Acid pKa: 14.704122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.65393496
• LogD (pH = 7.4): -0.6539349
• Log P: -0.6539349
• Molar Refractivity: 68.9634 cm^3
• Polarizability: 25.415436 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds