3-(4-fluorophenyl)-3-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]propanoic acid

• ChemBase ID: 350353
• Molecular Formular: C19H15FN2O4
• Molecular Mass: 354.3318032
• Monoisotopic Mass: 354.10158519
• SMILES: c1(C(=O)NC(CC(=O)O)c2ccc(cc2)F)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H15FN2O4/c20-12-7-5-11(6-8-12)16(10-18(24)25)22-19(26)14-9-17(23)21-15-4-2-1-3-13(14)15/h1-9,16H,10H2,(H,21,23)(H,22,26)(H,24,25)
• InChIKey: PJTXOYZKKOWICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]propanoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-[(2-oxo-1H-quinolin-4-yl)formamido]propanoic acid
• Synonyms: 3-(4-fluorophenyl)-3-{[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]amino}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0203824
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.65696967
• LogD (pH = 7.4): -1.0003669
• Log P: 2.1469011
• Molar Refractivity: 93.2805 cm^3
• Polarizability: 34.55137 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.87
• LOG S: -3.38
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 5