3-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 218983
• Molecular Formular: C22H20N2O6
• Molecular Mass: 408.404
• Monoisotopic Mass: 408.13213637
• SMILES: c1(c(=O)n(c(cc1O)C)Cc1cnccc1)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(O)cc(n(c1=O)Cc1cccnc1)C
• InChI: InChI=1S/C22H20N2O6/c1-12-9-15(25)18(21(26)24(12)11-13-5-4-8-23-10-13)19-14-6-7-16(28-2)20(29-3)17(14)22(27)30-19/h4-10,19,25H,11H2,1-3H3
• InChIKey: WDFAHQFKNQZTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one

Database IDs

• PubChem SID: 164274893
• PubChem CID: 54715631

CALCULATED PROPERTIES

• Acid pKa: 7.9200125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3824534
• LogD (pH = 7.4): 1.3402851
• Log P: 1.4561288
• Molar Refractivity: 110.2141 cm^3
• Polarizability: 41.299786 Å^3
• Polar Surface Area: 98.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds