2-{[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 193763
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C18H15NO5/c1-22-15-5-3-2-4-12(15)14-9-24-16-8-11(23-10-17(19)20)6-7-13(16)18(14)21/h2-9H,10H2,1H3,(H2,19,20)
• InChIKey: PYRBJGOZEAYPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249673
• PubChem CID: 906607

CALCULATED PROPERTIES

• Acid pKa: 14.675787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6932665
• LogD (pH = 7.4): 1.6932665
• Log P: 1.6932665
• Molar Refractivity: 86.5734 cm^3
• Polarizability: 33.374092 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds