N'-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)benzohydrazide

• ChemBase ID: 181835
• Molecular Formular: C17H16N2O5
• Molecular Mass: 328.31934
• Monoisotopic Mass: 328.10592162
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)NNC(=O)c1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2NNC(=O)c1ccccc1
• InChI: InChI=1S/C17H16N2O5/c1-22-12-9-8-11-13(14(12)23-2)17(21)24-16(11)19-18-15(20)10-6-4-3-5-7-10/h3-9,16,19H,1-2H3,(H,18,20)
• InChIKey: PBGKFIDUHMSXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)benzohydrazide
• IUPAC Traditional name: N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide

Database IDs

• PubChem SID: 164237745
• PubChem CID: 4221520

CALCULATED PROPERTIES

• Acid pKa: 14.3361025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1180472
• LogD (pH = 7.4): 2.118047
• Log P: 2.1180472
• Molar Refractivity: 96.2809 cm^3
• Polarizability: 32.948627 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds