1-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase编号: 683698
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: c1(nc(on1)COc1ccc(C(=O)C)cc1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1noc(n1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H20N2O6/c1-12(23)13-5-7-14(8-6-13)27-11-17-21-20(22-28-17)15-9-10-16(24-2)19(26-4)18(15)25-3/h5-10H,11H2,1-4H3
• InChIKey: DEHVWKDTLLNDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)ethanone
• 别名: 1-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.266706
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7282782
• LogD (pH = 7.4): 2.7282782
• Log P: 2.7282782
• 摩尔折射率: 112.2804 cm^3
• 极化性: 39.15864 Å^3
• 极化表面积: 92.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.79
• 极化表面积: 92.91 Å^2
• 可自由旋转的化学键: 8