6-fluoro-2-({[1-(1,3-thiazol-5-yl)propan-2-yl]amino}methyl)quinolin-4-ol

• ChemBase ID: 840654
• Molecular Formular: C16H16FN3OS
• Molecular Mass: 317.3811432
• Monoisotopic Mass: 317.09981137
• SMILES: c12c(nc(cc1O)CNC(Cc1scnc1)C)ccc(c2)F
• Canonical SMILES: CC(Cc1cncs1)NCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H16FN3OS/c1-10(4-13-8-18-9-22-13)19-7-12-6-16(21)14-5-11(17)2-3-15(14)20-12/h2-3,5-6,8-10,19H,4,7H2,1H3,(H,20,21)
• InChIKey: RBZCNSQNMUFZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({[1-(1,3-thiazol-5-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({[1-(1,3-thiazol-5-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-({[1-methyl-2-(1,3-thiazol-5-yl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -2.6
• Polar Surface Area: 58.04 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.073784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34914732
• LogD (pH = 7.4): 2.062355
• Log P: 2.8307993
• Molar Refractivity: 83.7917 cm^3
• Polarizability: 33.37465 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5