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

• ChemBase编号: 712892
• 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(N2CCN(CC2)CC)cc1
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C21H25N5O3/c1-4-25-10-12-26(13-11-25)18-9-8-15(14-22-18)21-23-20(24-29-21)16-6-5-7-17(27-2)19(16)28-3/h5-9,14H,4,10-13H2,1-3H3
• InChIKey: WBWGLQMOODLUAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4449307
• LogD (pH = 7.4): 3.1423318
• Log P: 3.5802886
• 摩尔折射率: 133.4971 cm^3
• 极化性: 43.125397 Å^3
• 极化表面积: 76.75 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: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.39
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 3