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

• ChemBase ID: 219411
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCc1ccncc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OCC(=O)NCc1ccncc1
• InChI: InChI=1S/C26H24N2O6/c1-16-25(18-4-7-21(31-2)23(12-18)32-3)26(30)20-6-5-19(13-22(20)34-16)33-15-24(29)28-14-17-8-10-27-11-9-17/h4-13H,14-15H2,1-3H3,(H,28,29)
• InChIKey: XNYJLIAHLWUYLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275321
• PubChem CID: 16409314

CALCULATED PROPERTIES

• Acid pKa: 13.446789
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3584578
• LogD (pH = 7.4): 2.4665234
• Log P: 2.4681447
• Molar Refractivity: 126.2081 cm^3
• Polarizability: 48.25994 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds