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

• ChemBase编号: 655031
• 分子式: C17H13FN6O2
• 平均质量: 352.3225232
• 单一同位素质量: 352.10840191
• SMILES: c1(nc(on1)CNCc1nc2c(c(c1)O)cc(cc2)F)c1ncccn1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C17H13FN6O2/c18-10-2-3-13-12(6-10)14(25)7-11(22-13)8-19-9-15-23-17(24-26-15)16-20-4-1-5-21-16/h1-7,19H,8-9H2,(H,22,25)
• InChIKey: LCXAUTXWKLAQJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.941381
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.2244945
• LogD (pH = 7.4): 2.5121827
• Log P: 2.5189292
• 摩尔折射率: 111.8084 cm^3
• 极化性: 34.98857 Å^3
• 极化表面积: 109.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.46
• 极化表面积: 109.85 Å^2