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

• ChemBase编号: 450011
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(noc1C1CCC1)CN(Cc1nc2c(O)cccc2cc1)C
• Canonical SMILES: CN(Cc1ccc2c(n1)c(O)ccc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H20N4O2/c1-22(11-16-20-18(24-21-16)13-5-2-6-13)10-14-9-8-12-4-3-7-15(23)17(12)19-14/h3-4,7-9,13,23H,2,5-6,10-11H2,1H3
• InChIKey: GQWQUDZMWODRCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3151245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2249532
• LogD (pH = 7.4): 3.2928188
• Log P: 3.2991562
• 摩尔折射率: 91.161 cm^3
• 极化性: 35.855152 Å^3
• 极化表面积: 75.28 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.04
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5