N-(furan-2-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 194499
• Molecular Formular: C17H16N2O6
• Molecular Mass: 344.31874
• Monoisotopic Mass: 344.10083624
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCc1occc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCc1ccco1
• InChI: InChI=1S/C17H16N2O6/c1-23-12-6-10-11(7-13(12)24-2)19-17(22)14(15(10)20)16(21)18-8-9-4-3-5-25-9/h3-7H,8H2,1-2H3,(H,18,21)(H2,19,20,22)
• InChIKey: BMKKTVFGLIWHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide

Database IDs

• PubChem SID: 164250409
• PubChem CID: 54682435

CALCULATED PROPERTIES

• Acid pKa: 5.833501
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.15170965
• LogD (pH = 7.4): -1.238104
• Log P: 0.31694922
• Molar Refractivity: 89.8946 cm^3
• Polarizability: 33.25331 Å^3
• Polar Surface Area: 110.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds