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

• ChemBase编号: 714770
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: n1c(noc1CNCc1nc2c(c(c1)O)cc(cc2)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H18N4O2S/c1-10-3-4-13-12(5-10)14(21)6-11(18-13)7-17-8-16-19-15(9-23-2)20-22-16/h3-6,17H,7-9H2,1-2H3,(H,18,21)
• InChIKey: KSRLYVSUWAZEEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.242732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6327536
• LogD (pH = 7.4): 2.8039258
• Log P: 2.807296
• 摩尔折射率: 91.3875 cm^3
• 极化性: 35.956917 Å^3
• 极化表面积: 84.07 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: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -2.92
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6