ethyl 2-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamido]benzoate

• ChemBase ID: 191155
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N2O4/c1-3-27-21(26)15-8-4-6-10-17(15)22-20(25)13-23-14(2)12-19(24)16-9-5-7-11-18(16)23/h4-12H,3,13H2,1-2H3,(H,22,25)
• InChIKey: PAFBAFYECAVIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamido]benzoate
• IUPAC Traditional name: ethyl 2-[2-(2-methyl-4-oxoquinolin-1-yl)acetamido]benzoate

Database IDs

• PubChem SID: 164247065
• PubChem CID: 1426835

CALCULATED PROPERTIES

• Acid pKa: 12.262319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9105043
• LogD (pH = 7.4): 3.9104996
• Log P: 3.9105053
• Molar Refractivity: 106.2084 cm^3
• Polarizability: 38.652412 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds