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

• ChemBase ID: 226307
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cc(=O)n(c3c2cccc3)C)ccc1OC
• InChI: InChI=1S/C20H20N2O4/c1-22-16-7-5-4-6-14(16)15(11-19(22)23)20(24)21-12-13-8-9-17(25-2)18(10-13)26-3/h4-11H,12H2,1-3H3,(H,21,24)
• InChIKey: BZTIRRSNQXNPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282217
• PubChem CID: 71692259

CALCULATED PROPERTIES

• Acid pKa: 14.847903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7781533
• LogD (pH = 7.4): 1.7781595
• Log P: 1.7781596
• Molar Refractivity: 98.6522 cm^3
• Polarizability: 37.50839 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds