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

• ChemBase编号: 795278
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(noc1CC)CN(Cc1nc2c(c(c1)O)cc(cc2)C)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C17H20N4O2/c1-4-17-19-16(20-23-17)10-21(3)9-12-8-15(22)13-7-11(2)5-6-14(13)18-12/h5-8H,4,9-10H2,1-3H3,(H,18,22)
• InChIKey: ARTXHXQGBQBSPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.241921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2893057
• LogD (pH = 7.4): 3.3115819
• Log P: 3.3124967
• 摩尔折射率: 88.8289 cm^3
• 极化性: 34.65908 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: 3.06
• LOG S: -3.08
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5