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

• ChemBase编号: 476784
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2CC(N(CC2)C)C)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N1CCN(C(C1)C)C
• InChI: InChI=1S/C21H25N5O3/c1-14-13-26(11-10-25(14)2)18-9-8-15(12-22-18)21-23-20(24-29-21)16-6-5-7-17(27-3)19(16)28-4/h5-9,12,14H,10-11,13H2,1-4H3
• InChIKey: WJEXUZBZQMVNLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.495249
• LogD (pH = 7.4): 3.1961331
• Log P: 3.640999
• 摩尔折射率: 133.1673 cm^3
• 极化性: 43.125393 Å^3
• 极化表面积: 76.75 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: 7
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.41
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 3