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

• ChemBase ID: 188451
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)CC)C(=O)N[C@@H](c1ccccc1)C
• Canonical SMILES: CCn1c(=O)c(C(=O)N[C@@H](c2ccccc2)C)c(c2c1cccc2)O
• InChI: InChI=1S/C20H20N2O3/c1-3-22-16-12-8-7-11-15(16)18(23)17(20(22)25)19(24)21-13(2)14-9-5-4-6-10-14/h4-13,23H,3H2,1-2H3,(H,21,24)/t13-/m1/s1
• InChIKey: JUWPTXQKARMRSA-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 1-ethyl-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide

Database IDs

• PubChem SID: 164244361
• PubChem CID: 54686425

CALCULATED PROPERTIES

• Acid pKa: 6.478508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.166168
• LogD (pH = 7.4): 1.2441889
• Log P: 2.209494
• Molar Refractivity: 96.8606 cm^3
• Polarizability: 36.766518 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: R(+)
• Classification: Rare Derivatives of Natural Compounds