8-fluoro-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 456900
• Molecular Formular: C18H15FN2O4
• Molecular Mass: 342.3211032
• Monoisotopic Mass: 342.10158519
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCC(c1cc(O)ccc1)O
• Canonical SMILES: Oc1cccc(c1)C(CNC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)O
• InChI: InChI=1S/C18H15FN2O4/c19-13-6-2-5-12-15(23)8-14(21-17(12)13)18(25)20-9-16(24)10-3-1-4-11(22)7-10/h1-8,16,22,24H,9H2,(H,20,25)(H,21,23)
• InChIKey: TVSJHDXTIPVEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-oxo-1H-quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.343001
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.9216708
• LogD (pH = 7.4): 1.6183972
• Log P: 1.9275647
• Molar Refractivity: 91.8153 cm^3
• Polarizability: 33.34886 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.83
• LOG S: -2.68
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 4