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

• ChemBase编号: 481955
• 分子式: C16H16FN3OS
• 平均质量: 317.3811432
• 单一同位素质量: 317.09981137
• SMILES: c12c(nc(cc1O)CN(C(c1scnc1)C)C)ccc(c2)F
• Canonical SMILES: CN(C(c1cncs1)C)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H16FN3OS/c1-10(16-7-18-9-22-16)20(2)8-12-6-15(21)13-5-11(17)3-4-14(13)19-12/h3-7,9-10H,8H2,1-2H3,(H,19,21)
• InChIKey: KVBWFBNKFXLSOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({methyl[1-(1,3-thiazol-5-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({methyl[1-(1,3-thiazol-5-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({methyl[1-(1,3-thiazol-5-yl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.942548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0933523
• LogD (pH = 7.4): 2.8915446
• Log P: 2.9251862
• 摩尔折射率: 84.221 cm^3
• 极化性: 33.453712 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.83
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4