8-fluoro-2-({[3-(methylsulfanyl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 372966
• Molecular Formular: C14H17FN2OS
• Molecular Mass: 280.3609832
• Monoisotopic Mass: 280.10456239
• SMILES: c12c(c(cc(n1)CNCCCSC)O)cccc2F
• Canonical SMILES: CSCCCNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C14H17FN2OS/c1-19-7-3-6-16-9-10-8-13(18)11-4-2-5-12(15)14(11)17-10/h2,4-5,8,16H,3,6-7,9H2,1H3,(H,17,18)
• InChIKey: HTUQTJDYCDQBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({[3-(methylsulfanyl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-({[3-(methylsulfanyl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-fluoro-2-({[3-(methylthio)propyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.97918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.028255045
• LogD (pH = 7.4): 1.691513
• Log P: 2.4989498
• Molar Refractivity: 76.7397 cm^3
• Polarizability: 30.990473 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -2.78
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6