1-methyl-4-({5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine

• ChemBase编号: 338394
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(noc1CCc1nc(no1)CN1CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N6O2/c1-23-9-11-24(12-10-23)13-15-19-16(25-21-15)7-8-17-20-18(22-26-17)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
• InChIKey: TYBXSRXLGSUKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.43136662
• LogD (pH = 7.4): 2.1286168
• Log P: 2.5753512
• 摩尔折射率: 109.9938 cm^3
• 极化性: 37.327217 Å^3
• 极化表面积: 84.32 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: 8
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.31
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 6