6-fluoro-2-{[(thiolan-3-yl)amino]methyl}quinolin-4-ol

• ChemBase ID: 560051
• Molecular Formular: C14H15FN2OS
• Molecular Mass: 278.3451032
• Monoisotopic Mass: 278.08891233
• SMILES: c12c(nc(cc1O)CNC1CCSC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNC1CSCC1
• InChI: InChI=1S/C14H15FN2OS/c15-9-1-2-13-12(5-9)14(18)6-11(17-13)7-16-10-3-4-19-8-10/h1-2,5-6,10,16H,3-4,7-8H2,(H,17,18)
• InChIKey: CNXZDISIXGFELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-{[(thiolan-3-yl)amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-[(thiolan-3-ylamino)methyl]quinolin-4-ol
• Synonyms: 6-fluoro-2-[(tetrahydro-3-thienylamino)methyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.051572
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16460434
• LogD (pH = 7.4): 1.5477086
• Log P: 2.246651
• Molar Refractivity: 74.6441 cm^3
• Polarizability: 30.255985 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -2.4
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3