2-[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol

• ChemBase编号: 748987
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(noc1CCNCc1nc2c(c(c1)O)cc(cc2C)C)COC
• Canonical SMILES: COCc1noc(n1)CCNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H22N4O3/c1-11-6-12(2)18-14(7-11)15(23)8-13(20-18)9-19-5-4-17-21-16(10-24-3)22-25-17/h6-8,19H,4-5,9-10H2,1-3H3,(H,20,23)
• InChIKey: YOSBSMFJGUMMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol
• 别名: 2-[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.555887
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.46756062
• LogD (pH = 7.4): 2.18085
• Log P: 2.7165885
• 摩尔折射率: 95.1013 cm^3
• 极化性: 37.11593 Å^3
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.47
• LOG S: -2.8
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 7