2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 211458
• Molecular Formular: C25H22N2O5
• Molecular Mass: 430.45258
• Monoisotopic Mass: 430.15287181
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)NCc1cccnc1
• InChI: InChI=1S/C25H22N2O5/c1-16-22(31-15-23(28)27-14-17-4-3-11-26-13-17)10-9-20-21(12-24(29)32-25(16)20)18-5-7-19(30-2)8-6-18/h3-13H,14-15H2,1-2H3,(H,27,28)
• InChIKey: VYXNNHGOWFJZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164267368
• PubChem CID: 4838372

CALCULATED PROPERTIES

• Acid pKa: 13.456523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7436166
• LogD (pH = 7.4): 2.8151405
• Log P: 2.8161545
• Molar Refractivity: 128.3281 cm^3
• Polarizability: 45.6712 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