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

• ChemBase ID: 213093
• Molecular Formular: C25H22N2O5
• Molecular Mass: 430.45258
• Monoisotopic Mass: 430.15287181
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCc1cnccc1)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C25H22N2O5/c1-16(25(29)27-15-17-4-3-11-26-14-17)31-20-9-10-21-22(13-24(28)32-23(21)12-20)18-5-7-19(30-2)8-6-18/h3-14,16H,15H2,1-2H3,(H,27,29)
• InChIKey: SZVUOLQBVMJPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269003
• PubChem CID: 4966576

CALCULATED PROPERTIES

• Acid pKa: 13.283078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7989595
• LogD (pH = 7.4): 2.8704832
• Log P: 2.8714974
• Molar Refractivity: 127.7808 cm^3
• Polarizability: 45.745296 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