2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase ID: 226695
• Molecular Formular: C24H20N2O4
• Molecular Mass: 400.4266
• Monoisotopic Mass: 400.14230713
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCc1ccncc1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C24H20N2O4/c27-23(26-13-10-17-8-11-25-12-9-17)16-29-19-6-7-20-21(18-4-2-1-3-5-18)15-24(28)30-22(20)14-19/h1-9,11-12,14-15H,10,13,16H2,(H,26,27)
• InChIKey: FRETWSJVLMADMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(2-oxo-4-phenylchromen-7-yl)oxy]-N-[2-(pyridin-4-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164282605
• PubChem CID: 71753849

CALCULATED PROPERTIES

• Acid pKa: 14.408437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6327705
• LogD (pH = 7.4): 2.7473292
• Log P: 2.7490656
• Molar Refractivity: 121.5787 cm^3
• Polarizability: 43.225605 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds