8-fluoro-2-[({3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 845349
• 分子式: C16H17FN4OS2
• 平均质量: 364.4607832
• 单一同位素质量: 364.0827814
• SMILES: s1c(nnc1C)SCCCNCc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: Cc1nnc(s1)SCCCNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H17FN4OS2/c1-10-20-21-16(24-10)23-7-3-6-18-9-11-8-14(22)12-4-2-5-13(17)15(12)19-11/h2,4-5,8,18H,3,6-7,9H2,1H3,(H,19,22)
• InChIKey: PQCGVXQMKKTTHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[({3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-[({3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}amino)methyl]quinolin-4-ol
• 别名: 8-fluoro-2-[({3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.117208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.026235057
• LogD (pH = 7.4): 1.7391341
• Log P: 2.5783384
• 摩尔折射率: 95.9101 cm^3
• 极化性: 37.45523 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.55
• LOG S: -3.88
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 7