2-(2,3-dimethoxy-5-methylphenyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 484032
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1c(onc1COC)c1cnc(c2c(c(cc(c2)C)OC)OC)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)c1cc(C)cc(c1OC)OC
• InChI: InChI=1S/C18H19N3O4/c1-11-7-13(17(24-4)15(8-11)23-3)14-6-5-12(9-19-14)18-20-16(10-22-2)21-25-18/h5-9H,10H2,1-4H3
• InChIKey: LOMHTTYAOGQOFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(2,3-dimethoxy-5-methylphenyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(2,3-dimethoxy-5-methylphenyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0451612
• LogD (pH = 7.4): 3.045346
• Log P: 3.0453484
• 摩尔折射率: 103.4284 cm^3
• 极化性: 36.949333 Å^3
• 极化表面积: 79.5 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: 7
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.67
• 极化表面积: 79.5 Å^2
• 可自由旋转的化学键: 6