N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 190626
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2c(O)c3ccccc3n(c2=O)C)ccc1OC
• InChI: InChI=1S/C21H22N2O5/c1-23-15-7-5-4-6-14(15)19(24)18(21(23)26)20(25)22-11-10-13-8-9-16(27-2)17(12-13)28-3/h4-9,12,24H,10-11H2,1-3H3,(H,22,25)
• InChIKey: JDIRGSZRJGZFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide

Database IDs

• PubChem SID: 164246536
• PubChem CID: 54682357

CALCULATED PROPERTIES

• Acid pKa: 6.1213646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3164601
• LogD (pH = 7.4): 0.120554104
• Log P: 1.4094298
• Molar Refractivity: 105.3746 cm^3
• Polarizability: 39.98259 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds