2-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethan-1-ol

• ChemBase编号: 356688
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(noc1c1cnc(NCCO)cc1)c1c(C)cccc1
• Canonical SMILES: OCCNc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C16H16N4O2/c1-11-4-2-3-5-13(11)15-19-16(22-20-15)12-6-7-14(18-10-12)17-8-9-21/h2-7,10,21H,8-9H2,1H3,(H,17,18)
• InChIKey: HPDAOCNJKRKGEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8387544
• LogD (pH = 7.4): 2.9556754
• Log P: 2.9574015
• 摩尔折射率: 106.8707 cm^3
• 极化性: 32.30045 Å^3
• 极化表面积: 84.07 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: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.38
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5