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

• ChemBase编号: 569419
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(noc1C)CN(Cc1nc2c(c(c1)O)cc(cc2)C)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)ccc(c2)C)Cc1noc(n1)C
• InChI: InChI=1S/C16H18N4O2/c1-10-4-5-14-13(6-10)15(21)7-12(18-14)8-20(3)9-16-17-11(2)22-19-16/h4-7H,8-9H2,1-3H3,(H,18,21)
• InChIKey: RQPRHHOPGBNGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 6-methyl-2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)quinolin-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): 2.640118
• LogD (pH = 7.4): 2.6626089
• Log P: 2.6635268
• 摩尔折射率: 84.202 cm^3
• 极化性: 32.816967 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.53
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4