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

• ChemBase编号: 368610
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(noc1COC)CNCc1nc2c(c(c1)O)c(ccc2C)C
• Canonical SMILES: COCc1onc(n1)CNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C17H20N4O3/c1-10-4-5-11(2)17-16(10)13(22)6-12(19-17)7-18-8-14-20-15(9-23-3)24-21-14/h4-6,18H,7-9H2,1-3H3,(H,19,22)
• InChIKey: KMDLMCWVPYDBSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.355333
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3936417
• LogD (pH = 7.4): 2.5233622
• Log P: 2.525808
• 摩尔折射率: 90.4019 cm^3
• 极化性: 35.352585 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: 2.37
• LOG S: -2.61
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 6