propan-2-yl 4-{2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]acetamido}benzoate

• ChemBase ID: 225315
• Molecular Formular: C19H22N2O6
• Molecular Mass: 374.38778
• Monoisotopic Mass: 374.14778643
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)Nc1ccc(C(=O)OC(C)C)cc1
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)Nc1ccc(cc1)C(=O)OC(C)C)OC
• InChI: InChI=1S/C19H22N2O6/c1-12(2)27-19(25)13-4-6-14(7-5-13)20-18(24)10-21-9-17(26-3)16(23)8-15(21)11-22/h4-9,12,22H,10-11H2,1-3H3,(H,20,24)
• InChIKey: WMMDRSPPSSNXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-{2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]acetamido}benzoate
• IUPAC Traditional name: isopropyl 4-{2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]acetamido}benzoate

Database IDs

• PubChem SID: 164281225
• PubChem CID: 56763529

CALCULATED PROPERTIES

• Acid pKa: 12.686646
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3671105
• LogD (pH = 7.4): 1.3671083
• Log P: 1.3671105
• Molar Refractivity: 102.5471 cm^3
• Polarizability: 37.57919 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds