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

• ChemBase编号: 428438
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(onc1CC(C)C)c1cnc(c2c(c(cc(c2)C)OC)OC)cc1
• Canonical SMILES: COc1c(OC)cc(cc1c1ccc(cn1)c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C20H23N3O3/c1-12(2)8-18-22-20(26-23-18)14-6-7-16(21-11-14)15-9-13(3)10-17(24-4)19(15)25-5/h6-7,9-12H,8H2,1-5H3
• InChIKey: FKUJLMSUGVUIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(2,3-dimethoxy-5-methylphenyl)-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(2,3-dimethoxy-5-methylphenyl)-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): 4.65187
• LogD (pH = 7.4): 4.6520557
• Log P: 4.652058
• 摩尔折射率: 110.7515 cm^3
• 极化性: 39.86864 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: 3.89
• LOG S: -5.1
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 6