2-{[4-(1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl]oxy}acetamide

• ChemBase ID: 223450
• Molecular Formular: C20H15NO5
• Molecular Mass: 349.3368
• Monoisotopic Mass: 349.09502259
• SMILES: c1(c2c3c(oc(=O)c2)cc(c(c3)OCC(=O)N)C)oc2c(c1)cccc2
• Canonical SMILES: NC(=O)COc1cc2c(cc1C)oc(=O)cc2c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H15NO5/c1-11-6-17-13(8-16(11)24-10-19(21)22)14(9-20(23)26-17)18-7-12-4-2-3-5-15(12)25-18/h2-9H,10H2,1H3,(H2,21,22)
• InChIKey: APOQEGZWXHFSCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl]oxy}acetamide
• IUPAC Traditional name: 2-{[4-(1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl]oxy}acetamide

Database IDs

• PubChem SID: 164279360
• PubChem CID: 7295577

CALCULATED PROPERTIES

• Acid pKa: 14.94074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3224735
• LogD (pH = 7.4): 2.3224735
• Log P: 2.3224735
• Molar Refractivity: 103.2311 cm^3
• Polarizability: 36.992805 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds