5-(2-chlorophenoxymethyl)-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 315141
• 分子式: C18H17ClN2O5
• 平均质量: 376.79098
• 单一同位素质量: 376.08259933
• SMILES: c1(nc(on1)COc1c(Cl)cccc1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)COc1ccccc1Cl
• InChI: InChI=1S/C18H17ClN2O5/c1-22-14-9-8-11(16(23-2)17(14)24-3)18-20-15(26-21-18)10-25-13-7-5-4-6-12(13)19/h4-9H,10H2,1-3H3
• InChIKey: JBANNFGILGYIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenoxymethyl)-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-chlorophenoxymethyl)-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-[(2-chlorophenoxy)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8210545
• LogD (pH = 7.4): 3.8210545
• Log P: 3.8210545
• 摩尔折射率: 106.6824 cm^3
• 极化性: 37.330986 Å^3
• 极化表面积: 75.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.2
• LOG S: -5.53
• 极化表面积: 75.84 Å^2
• 可自由旋转的化学键: 7