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

• ChemBase编号: 631984
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(nc(on1)COc1cnc(cc1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)COc1ccc(nc1)C
• InChI: InChI=1S/C18H19N3O5/c1-11-5-6-12(9-19-11)25-10-15-20-18(21-26-15)13-7-8-14(22-2)17(24-4)16(13)23-3/h5-9H,10H2,1-4H3
• InChIKey: YQVBMJGRLNUFTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}pyridine
• IUPAC传统名: 2-methyl-5-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}pyridine
• 别名: 2-methyl-5-{[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): 2.0153897
• LogD (pH = 7.4): 2.2204084
• Log P: 2.223827
• 摩尔折射率: 104.3122 cm^3
• 极化性: 36.29421 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: 3.05
• LOG S: -4.41
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 7