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

• ChemBase ID: 213451
• Molecular Formular: C26H24N2O5
• Molecular Mass: 444.47916
• Monoisotopic Mass: 444.16852188
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(C(=O)NCc1ccncc1)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C26H24N2O5/c1-16-23(32-17(2)26(30)28-15-18-10-12-27-13-11-18)9-8-21-22(14-24(29)33-25(16)21)19-4-6-20(31-3)7-5-19/h4-14,17H,15H2,1-3H3,(H,28,30)
• InChIKey: CHVKRLXIWYYNFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269361
• PubChem CID: 4967341

CALCULATED PROPERTIES

• Acid pKa: 13.46526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2752318
• LogD (pH = 7.4): 3.3832974
• Log P: 3.3849187
• Molar Refractivity: 132.822 cm^3
• Polarizability: 47.51043 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