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

• ChemBase ID: 226403
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cc(=O)n(c3c2cccc3)C)ccc1OC
• InChI: InChI=1S/C21H22N2O4/c1-23-17-7-5-4-6-15(17)16(13-20(23)24)21(25)22-11-10-14-8-9-18(26-2)19(12-14)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)
• InChIKey: DXANSKFVJHZURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282313
• PubChem CID: 71692344

CALCULATED PROPERTIES

• Acid pKa: 15.07744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0668092
• LogD (pH = 7.4): 2.0668206
• Log P: 2.0668209
• Molar Refractivity: 103.4072 cm^3
• Polarizability: 39.34985 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds