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

• ChemBase编号: 656050
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c(noc1CN1CCN(CC1)CCOc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-27-19-9-7-18(8-10-19)22-23-21(29-24-22)17-26-13-11-25(12-14-26)15-16-28-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
• InChIKey: NHGRCKBESJVUJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6640637
• LogD (pH = 7.4): 3.2176592
• Log P: 3.477244
• 摩尔折射率: 123.0204 cm^3
• 极化性: 43.7151 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 3.88
• LOG S: -1.51
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 7