ethyl N-[4-(3-fluoro-4-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]carbamate

• ChemBase ID: 434405
• Molecular Formular: C19H19FN2O3
• Molecular Mass: 342.3641632
• Monoisotopic Mass: 342.1379707
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)OCC)c1cc(c(cc1)C)F
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)NC(=O)CC2c1ccc(c(c1)F)C
• InChI: InChI=1S/C19H19FN2O3/c1-3-25-19(24)21-13-6-7-14-15(10-18(23)22-17(14)9-13)12-5-4-11(2)16(20)8-12/h4-9,15H,3,10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: FOABOTLQKBUHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[4-(3-fluoro-4-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]carbamate
• IUPAC Traditional name: ethyl N-[4-(3-fluoro-4-methylphenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]carbamate
• Synonyms: ethyl [4-(3-fluoro-4-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.817429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8073747
• LogD (pH = 7.4): 3.807373
• Log P: 3.8073747
• Molar Refractivity: 95.3223 cm^3
• Polarizability: 34.77459 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -4.68
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4