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

• ChemBase ID: 188462
• Molecular Formular: C16H15N3O5
• Molecular Mass: 329.3074
• Monoisotopic Mass: 329.1011706
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)NNC(=O)c1cnccc1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2NNC(=O)c1cccnc1
• InChI: InChI=1S/C16H15N3O5/c1-22-11-6-5-10-12(13(11)23-2)16(21)24-15(10)19-18-14(20)9-4-3-7-17-8-9/h3-8,15,19H,1-2H3,(H,18,20)
• InChIKey: ITIXHUBBGAAYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244372
• PubChem CID: 3796197

CALCULATED PROPERTIES

• Acid pKa: 13.196028
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9002008
• LogD (pH = 7.4): 0.9003719
• Log P: 0.9003747
• Molar Refractivity: 94.124 cm^3
• Polarizability: 32.09114 Å^3
• Polar Surface Area: 98.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds