6-fluoro-2-(thiomorpholin-4-ylmethyl)quinolin-4-ol

• ChemBase ID: 446141
• Molecular Formular: C14H15FN2OS
• Molecular Mass: 278.3451032
• Monoisotopic Mass: 278.08891233
• SMILES: c12c(nc(cc1O)CN1CCSCC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCSCC1
• InChI: InChI=1S/C14H15FN2OS/c15-10-1-2-13-12(7-10)14(18)8-11(16-13)9-17-3-5-19-6-4-17/h1-2,7-8H,3-6,9H2,(H,16,18)
• InChIKey: NCIZOBGZAONGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-(thiomorpholin-4-ylmethyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-(thiomorpholin-4-ylmethyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-(thiomorpholin-4-ylmethyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.414527
• LogD (pH = 7.4): 2.3102431
• Log P: 2.3540645
• Molar Refractivity: 75.5572 cm^3
• Polarizability: 30.256273 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -2.35
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2