2-(2-chloro-6-methoxyphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 472778
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: n1c(onc1CCOC)c1cnc(c2c(Cl)cccc2OC)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)c1c(Cl)cccc1OC
• InChI: InChI=1S/C17H16ClN3O3/c1-22-9-8-15-20-17(24-21-15)11-6-7-13(19-10-11)16-12(18)4-3-5-14(16)23-2/h3-7,10H,8-9H2,1-2H3
• InChIKey: AFTMIBRNCFRGHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-methoxyphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(2-chloro-6-methoxyphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(2-chloro-6-methoxyphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4965425
• LogD (pH = 7.4): 3.4965935
• Log P: 3.4965942
• 摩尔折射率: 101.4282 cm^3
• 极化性: 36.31392 Å^3
• 极化表面积: 70.27 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: 3.06
• LOG S: -4.33
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 6