8-fluoro-2-{[(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-4-ol

• ChemBase ID: 534336
• Molecular Formular: C14H12FN3OS
• Molecular Mass: 289.3279832
• Monoisotopic Mass: 289.06851124
• SMILES: c12c(c(cc(n1)CNCc1nccs1)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CNCc1nccs1)cc2O
• InChI: InChI=1S/C14H12FN3OS/c15-11-3-1-2-10-12(19)6-9(18-14(10)11)7-16-8-13-17-4-5-20-13/h1-6,16H,7-8H2,(H,18,19)
• InChIKey: YKBZXRYNVBSTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-{[(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5044649
• LogD (pH = 7.4): 2.0501683
• Log P: 2.0662901
• Molar Refractivity: 74.0504 cm^3
• Polarizability: 29.784224 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -2.91
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4