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

• ChemBase编号: 462006
• 分子式: C16H19FN2OS
• 平均质量: 306.3982632
• 单一同位素质量: 306.12021246
• SMILES: c12c(nc(cc1O)CN(C1CCSCC1)C)ccc(c2)F
• Canonical SMILES: CN(C1CCSCC1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H19FN2OS/c1-19(13-4-6-21-7-5-13)10-12-9-16(20)14-8-11(17)2-3-15(14)18-12/h2-3,8-9,13H,4-7,10H2,1H3,(H,18,20)
• InChIKey: CDGNGFYPHOQWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[methyl(thian-4-yl)amino]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[methyl(thian-4-yl)amino]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.043362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42565486
• LogD (pH = 7.4): 2.1624048
• Log P: 2.845566
• 摩尔折射率: 84.6502 cm^3
• 极化性: 33.94034 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.31
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3