2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(3-methylbutyl)acetamide

• ChemBase ID: 225125
• Molecular Formular: C14H22N2O4
• Molecular Mass: 282.33548
• Monoisotopic Mass: 282.15795719
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NCCC(C)C
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)NCCC(C)C)OC
• InChI: InChI=1S/C14H22N2O4/c1-10(2)4-5-15-14(19)8-16-7-13(20-3)12(18)6-11(16)9-17/h6-7,10,17H,4-5,8-9H2,1-3H3,(H,15,19)
• InChIKey: HNFQVTMKHMYPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(3-methylbutyl)acetamide
• IUPAC Traditional name: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-(3-methylbutyl)acetamide

Database IDs

• PubChem SID: 164281035
• PubChem CID: 56723694

CALCULATED PROPERTIES

• Acid pKa: 14.747848
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18360017
• LogD (pH = 7.4): 0.18360022
• Log P: 0.18360025
• Molar Refractivity: 78.2182 cm^3
• Polarizability: 29.076252 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds