2-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 774255
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: c1(nc(on1)CN1CCN(CC1)CCO)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: OCCN1CCN(CC1)Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C18H26N4O5/c1-24-14-5-4-13(16(25-2)17(14)26-3)18-19-15(27-20-18)12-22-8-6-21(7-9-22)10-11-23/h4-5,23H,6-12H2,1-3H3
• InChIKey: QSJZKQCUQRVRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.0747321
• LogD (pH = 7.4): 0.5079602
• Log P: 0.7944871
• 摩尔折射率: 111.6869 cm^3
• 极化性: 39.14907 Å^3
• 极化表面积: 93.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.11
• LOG S: -0.41
• 极化表面积: 93.32 Å^2
• 可自由旋转的化学键: 5