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

• ChemBase编号: 326317
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2CCNCC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C19H21N5O3/c1-25-15-5-3-4-14(17(15)26-2)18-22-19(27-23-18)13-6-7-16(21-12-13)24-10-8-20-9-11-24/h3-7,12,20H,8-11H2,1-2H3
• InChIKey: SJJNXFMCGCEEOB-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}piperazine
• IUPAC传统名: 1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine
• 别名: 1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.18423198
• LogD (pH = 7.4): 1.4567069
• Log P: 2.8225486
• 摩尔折射率: 123.4538 cm^3
• 极化性: 39.444256 Å^3
• 极化表面积: 85.54 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: 1
• Log P: 2.65
• LOG S: -3.13
• 极化表面积: 85.54 Å^2
• 可自由旋转的化学键: 5