2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 213610
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCc1ncccc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C20H20N2O5/c1-12-15(10-18(23)22-11-13-6-4-5-7-21-13)20(24)27-17-9-14(25-2)8-16(26-3)19(12)17/h4-9H,10-11H2,1-3H3,(H,22,23)
• InChIKey: XMMBQWDYBPCLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164269520
• PubChem CID: 4868587

CALCULATED PROPERTIES

• Acid pKa: 13.414828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2743127
• LogD (pH = 7.4): 1.2920634
• Log P: 1.2922951
• Molar Refractivity: 98.0329 cm^3
• Polarizability: 38.027645 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds