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

• ChemBase编号: 849774
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c(noc1CN1C(CN(c2ccc(cc2)OC)CC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H26N4O3/c1-16-14-26(18-6-10-20(28-3)11-7-18)13-12-25(16)15-21-23-22(24-29-21)17-4-8-19(27-2)9-5-17/h4-11,16H,12-15H2,1-3H3
• InChIKey: OOFWSUTXHJDHQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.864847
• LogD (pH = 7.4): 4.0103874
• Log P: 4.089275
• 摩尔折射率: 123.8487 cm^3
• 极化性: 43.325466 Å^3
• 极化表面积: 63.86 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: 6
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.1
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 4