2-(2,6-dimethoxyphenyl)-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 488765
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c(onc1CC(C)C)c1cnc(c2c(OC)cccc2OC)cc1
• Canonical SMILES: COc1cccc(c1c1ccc(cn1)c1onc(n1)CC(C)C)OC
• InChI: InChI=1S/C19H21N3O3/c1-12(2)10-17-21-19(25-22-17)13-8-9-14(20-11-13)18-15(23-3)6-5-7-16(18)24-4/h5-9,11-12H,10H2,1-4H3
• InChIKey: UDBWOMWGUBBFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxyphenyl)-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(2,6-dimethoxyphenyl)-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(2,6-dimethoxyphenyl)-5-(3-isobutyl-1,2,4-oxadiazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1522083
• LogD (pH = 7.4): 4.152251
• Log P: 4.1522512
• 摩尔折射率: 105.7103 cm^3
• 极化性: 38.105606 Å^3
• 极化表面积: 70.27 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.49
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 6