7-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-4-methyl-2H-chromen-2-one

• ChemBase ID: 199760
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H17NO6/c1-10-8-16(22)26-15-9-11(4-5-12(10)15)21-19-13-6-7-14(24-2)18(25-3)17(13)20(23)27-19/h4-9,19,21H,1-3H3
• InChIKey: OAEASLUFQUYPMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164255670
• PubChem CID: 5147096

CALCULATED PROPERTIES

• Acid pKa: 11.553585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9224927
• LogD (pH = 7.4): 2.9224641
• Log P: 2.922493
• Molar Refractivity: 98.3573 cm^3
• Polarizability: 37.036293 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds