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

• ChemBase编号: 635574
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1c(noc1CN(Cc1nc2c(O)cccc2cc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)C)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C21H20N4O2/c1-14-5-3-7-16(11-14)21-23-19(27-24-21)13-25(2)12-17-10-9-15-6-4-8-18(26)20(15)22-17/h3-11,26H,12-13H2,1-2H3
• InChIKey: JIUYESGDUNBZSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.315312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9396625
• LogD (pH = 7.4): 4.4870524
• Log P: 4.5068665
• 摩尔折射率: 114.9887 cm^3
• 极化性: 41.366543 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: 3.63
• LOG S: -3.34
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5