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

• ChemBase编号: 701984
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 332.12846864
• SMILES: n1c(noc1CCOC)CNCc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: COCCc1onc(n1)CNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H17FN4O3/c1-23-6-5-15-20-14(21-24-15)9-18-8-10-7-13(22)11-3-2-4-12(17)16(11)19-10/h2-4,7,18H,5-6,8-9H2,1H3,(H,19,22)
• InChIKey: YLCQFTFANXGTJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.966532
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7353677
• LogD (pH = 7.4): 1.8608344
• Log P: 1.8639454
• 摩尔折射率: 85.2353 cm^3
• 极化性: 33.294132 Å^3
• 极化表面积: 93.3 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: 7
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.09
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 7