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

• ChemBase编号: 674698
• 分子式: C15H15FN4O3
• 平均质量: 318.3030032
• 单一同位素质量: 318.11281858
• SMILES: n1c(noc1COC)CNCc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: COCc1onc(n1)CNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H15FN4O3/c1-22-8-14-19-13(20-23-14)7-17-6-9-5-12(21)10-3-2-4-11(16)15(10)18-9/h2-5,17H,6-8H2,1H3,(H,18,21)
• InChIKey: LKQUFVSHHSOWFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.966521
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5536954
• LogD (pH = 7.4): 1.6702131
• Log P: 1.6731651
• 摩尔折射率: 80.5359 cm^3
• 极化性: 31.53602 Å^3
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.56
• LOG S: -1.85
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 6