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

• ChemBase编号: 434562
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: n1c(noc1CN1C(CN(c2c(OC)cccc2)CC1)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN4O2/c1-15-13-26(18-8-3-4-9-19(18)27-2)11-10-25(15)14-20-23-21(24-28-20)16-6-5-7-17(22)12-16/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: WQDYPHKXONTAAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8410428
• LogD (pH = 7.4): 4.80187
• Log P: 4.8495474
• 摩尔折射率: 122.1903 cm^3
• 极化性: 42.680042 Å^3
• 极化表面积: 54.63 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: 0
• Log P: 4.02
• LOG S: -4.27
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4