4-hydroxy-6,7-dimethoxy-N-octyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 194398
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCCCCCC
• Canonical SMILES: CCCCCCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H28N2O5/c1-4-5-6-7-8-9-10-21-19(24)17-18(23)13-11-15(26-2)16(27-3)12-14(13)22-20(17)25/h11-12H,4-10H2,1-3H3,(H,21,24)(H2,22,23,25)
• InChIKey: BQNPZKKRFIAPTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250308
• PubChem CID: 54682427

CALCULATED PROPERTIES

• Acid pKa: 6.2505927
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.56352
• LogD (pH = 7.4): 1.4642235
• Log P: 2.6344032
• Molar Refractivity: 105.1687 cm^3
• Polarizability: 39.606373 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds