3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 213136
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C20H20N2O4/c1-13-16-6-5-15(25-2)10-18(16)26-20(24)17(13)7-8-19(23)22-12-14-4-3-9-21-11-14/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,23)
• InChIKey: NBWASQOMFBLGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)propanamide

Database IDs

• PubChem SID: 164269046
• PubChem CID: 4966665

CALCULATED PROPERTIES

• Acid pKa: 14.801661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7405237
• LogD (pH = 7.4): 1.8120494
• Log P: 1.8130631
• Molar Refractivity: 96.6929 cm^3
• Polarizability: 37.32965 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds