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

• ChemBase ID: 188773
• Molecular Formular: C17H16N2O5
• Molecular Mass: 328.31934
• Monoisotopic Mass: 328.10592162
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1c(C(=O)N)cccc1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2Nc1ccccc1C(=O)N
• InChI: InChI=1S/C17H16N2O5/c1-22-12-8-7-10-13(14(12)23-2)17(21)24-16(10)19-11-6-4-3-5-9(11)15(18)20/h3-8,16,19H,1-2H3,(H2,18,20)
• InChIKey: GFJBTKFTAITLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244683
• PubChem CID: 4309456

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.31362
• LogD (pH = 7.4): 2.3132606
• Log P: 2.3136249
• Molar Refractivity: 87.6631 cm^3
• Polarizability: 32.6739 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.4538555

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds