2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 214243
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCc1cnccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCc1cccnc1
• InChI: InChI=1S/C20H20N2O5/c1-12-14-6-7-16(25-2)19(26-3)18(14)27-20(24)15(12)9-17(23)22-11-13-5-4-8-21-10-13/h4-8,10H,9,11H2,1-3H3,(H,22,23)
• InChIKey: ITELAQDMZGGDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164270153
• PubChem CID: 4869716

CALCULATED PROPERTIES

• Acid pKa: 14.393191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1382842
• LogD (pH = 7.4): 1.2098094
• Log P: 1.2108232
• Molar Refractivity: 98.5551 cm^3
• Polarizability: 38.028503 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