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

• ChemBase ID: 223825
• Molecular Formular: C21H17NO6
• Molecular Mass: 379.36278
• Monoisotopic Mass: 379.10558727
• SMILES: c1(c2c3c(oc(=O)c2)cc(c(c3)OCC(=O)N)C)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(OCC(=O)N)c(c2)C
• InChI: InChI=1S/C21H17NO6/c1-11-6-17-13(8-16(11)26-10-19(22)23)14(9-20(24)27-17)18-7-12-4-3-5-15(25-2)21(12)28-18/h3-9H,10H2,1-2H3,(H2,22,23)
• InChIKey: WMXILYALPQMMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279735
• PubChem CID: 7295581

CALCULATED PROPERTIES

• Acid pKa: 14.962874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1648023
• LogD (pH = 7.4): 2.1648023
• Log P: 2.1648023
• Molar Refractivity: 109.6943 cm^3
• Polarizability: 39.525597 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds