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

• ChemBase ID: 211115
• 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)NCc1cnccc1)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C26H24N2O5/c1-16-23(32-17(2)26(30)28-15-18-5-4-12-27-14-18)11-10-21-22(13-24(29)33-25(16)21)19-6-8-20(31-3)9-7-19/h4-14,17H,15H2,1-3H3,(H,28,30)
• InChIKey: KNJLNSSHXSDQIX-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)propanamide
• IUPAC Traditional name: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}-N-(pyridin-3-ylmethyl)propanamide

Database IDs

• PubChem SID: 164267025
• PubChem CID: 4837601

CALCULATED PROPERTIES

• Acid pKa: 13.383082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.312381
• LogD (pH = 7.4): 3.3839047
• Log P: 3.3849187
• Molar Refractivity: 132.822 cm^3
• Polarizability: 47.510685 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