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

• ChemBase编号: 484866
• 分子式: C17H13FN4O3
• 平均质量: 340.3085232
• 单一同位素质量: 340.09716852
• SMILES: n1c(onc1CNCc1nc2c(c(c1)O)cccc2F)c1occc1
• Canonical SMILES: Oc1cc(CNCc2noc(n2)c2ccco2)nc2c1cccc2F
• InChI: InChI=1S/C17H13FN4O3/c18-12-4-1-3-11-13(23)7-10(20-16(11)12)8-19-9-15-21-17(25-22-15)14-5-2-6-24-14/h1-7,19H,8-9H2,(H,20,23)
• InChIKey: ZLUICNFATIFISP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.966676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.563523
• LogD (pH = 7.4): 2.7963643
• Log P: 2.8016706
• 摩尔折射率: 97.1343 cm^3
• 极化性: 34.30078 Å^3
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.7
• LOG S: -2.98
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 5