2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 220087
• Molecular Formular: C24H20N2O5
• Molecular Mass: 416.426
• Monoisotopic Mass: 416.13722175
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCC(=O)NCc2ncccc2)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)c1ccc(cc1)OCC(=O)NCc1ccccn1
• InChI: InChI=1S/C24H20N2O5/c1-29-20-9-10-22-17(12-20)13-21(24(28)31-22)16-5-7-19(8-6-16)30-15-23(27)26-14-18-4-2-3-11-25-18/h2-13H,14-15H2,1H3,(H,26,27)
• InChIKey: IVKRMJCFGVEBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[4-(6-methoxy-2-oxochromen-3-yl)phenoxy]-N-(pyridin-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164275997
• PubChem CID: 17571939

CALCULATED PROPERTIES

• Acid pKa: 12.670175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.601113
• LogD (pH = 7.4): 2.6188607
• Log P: 2.6190941
• Molar Refractivity: 113.6641 cm^3
• Polarizability: 43.979645 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds