2,6-dimethyl-3-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}pyridine

• ChemBase编号: 691303
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(nc(on1)COc1c(nc(cc1)C)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)COc1ccc(nc1C)C
• InChI: InChI=1S/C19H21N3O5/c1-11-6-8-14(12(2)20-11)26-10-16-21-19(22-27-16)13-7-9-15(23-3)18(25-5)17(13)24-4/h6-9H,10H2,1-5H3
• InChIKey: PTJSDOHVVQNIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}pyridine
• IUPAC传统名: 2,6-dimethyl-3-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}pyridine
• 别名: 2,6-dimethyl-3-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6757883
• LogD (pH = 7.4): 2.3990183
• Log P: 2.4245548
• 摩尔折射率: 108.9037 cm^3
• 极化性: 38.054802 Å^3
• 极化表面积: 88.73 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: 8
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.91
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 7