3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 227223
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NCCc1ncccc1
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCc1ccccn1)C
• InChI: InChI=1S/C21H22N2O4/c1-14-11-21(25)27-19-13-18(26-2)15(12-17(14)19)6-7-20(24)23-10-8-16-5-3-4-9-22-16/h3-5,9,11-13H,6-8,10H2,1-2H3,(H,23,24)
• InChIKey: BUKDCSMHTQDRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164283133
• PubChem CID: 71754355

CALCULATED PROPERTIES

• Acid pKa: 15.13867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2054212
• LogD (pH = 7.4): 2.248834
• Log P: 2.2494187
• Molar Refractivity: 101.5542 cm^3
• Polarizability: 39.168682 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds