2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 212572
• Molecular Formular: C24H20N2O5
• Molecular Mass: 416.426
• Monoisotopic Mass: 416.13722175
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCc1cnccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCc1cccnc1
• InChI: InChI=1S/C24H20N2O5/c1-29-18-6-4-17(5-7-18)21-12-24(28)31-22-11-19(8-9-20(21)22)30-15-23(27)26-14-16-3-2-10-25-13-16/h2-13H,14-15H2,1H3,(H,26,27)
• InChIKey: ZYUSNAILVZQUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164268482
• PubChem CID: 4965250

CALCULATED PROPERTIES

• Acid pKa: 13.350472
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2301953
• LogD (pH = 7.4): 2.301719
• Log P: 2.3027332
• Molar Refractivity: 123.2869 cm^3
• Polarizability: 43.906174 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