3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 226824
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCc1ncccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCCc1ccccn1
• InChI: InChI=1S/C22H24N2O4/c1-14-17-7-9-19(27-3)15(2)21(17)28-22(26)18(14)8-10-20(25)24-13-11-16-6-4-5-12-23-16/h4-7,9,12H,8,10-11,13H2,1-3H3,(H,24,25)
• InChIKey: BAIVGMKCQPXFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164282734
• PubChem CID: 71753974

CALCULATED PROPERTIES

• Acid pKa: 15.144789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6009715
• LogD (pH = 7.4): 2.6443844
• Log P: 2.6449692
• Molar Refractivity: 105.9113 cm^3
• Polarizability: 40.936142 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