2-(2-methoxy-5-methylphenyl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 794717
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1c(onc1C(C)C)c1cnc(c2c(ccc(c2)C)OC)cc1
• Canonical SMILES: COc1ccc(cc1c1ccc(cn1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C18H19N3O2/c1-11(2)17-20-18(23-21-17)13-6-7-15(19-10-13)14-9-12(3)5-8-16(14)22-4/h5-11H,1-4H3
• InChIKey: BKTJIMTWTUWRTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6564016
• LogD (pH = 7.4): 4.656631
• Log P: 4.656634
• 摩尔折射率: 99.7132 cm^3
• 极化性: 35.518703 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.6
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4