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

• ChemBase编号: 537992
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nonc1C)OCCNCc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCOc1nonc1C
• InChI: InChI=1S/C16H18N4O3/c1-10-3-4-14-13(7-10)15(21)8-12(18-14)9-17-5-6-22-16-11(2)19-23-20-16/h3-4,7-8,17H,5-6,9H2,1-2H3,(H,18,21)
• InChIKey: ZBUPUIMVHMNIAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.266242
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.11976382
• LogD (pH = 7.4): 1.5288221
• Log P: 1.9392998
• 摩尔折射率: 85.555 cm^3
• 极化性: 33.506638 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: 2.65
• LOG S: -2.75
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 6