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

• ChemBase编号: 411397
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N2CC(N(CC2)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N1CCN(C(C1)C)C
• InChI: InChI=1S/C20H23N5O2/c1-14-13-25(11-10-24(14)2)18-9-6-16(12-21-18)20-22-19(23-27-20)15-4-7-17(26-3)8-5-15/h4-9,12,14H,10-11,13H2,1-3H3
• InChIKey: KUGUUUCTULWXIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6911936
• LogD (pH = 7.4): 3.3921256
• Log P: 3.837083
• 摩尔折射率: 126.7041 cm^3
• 极化性: 40.59813 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.48
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 3