4-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]benzamide

• ChemBase ID: 222647
• Molecular Formular: C17H16N2O5
• Molecular Mass: 328.31934
• Monoisotopic Mass: 328.10592162
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H16N2O5/c1-22-12-8-7-11-13(14(12)23-2)17(21)24-16(11)19-10-5-3-9(4-6-10)15(18)20/h3-8,16,19H,1-2H3,(H2,18,20)
• InChIKey: FAFOMRZWWJXKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]benzamide
• IUPAC Traditional name: 4-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]benzamide

Database IDs

• PubChem SID: 164278557
• PubChem CID: 42649057

CALCULATED PROPERTIES

• Acid pKa: 11.358709
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6636242
• LogD (pH = 7.4): 1.6635796
• Log P: 1.6636249
• Molar Refractivity: 87.6631 cm^3
• Polarizability: 32.67202 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds