3-(5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 667298
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(nc(on1)COc1c(nc(cc1)C)CC)c1nnccc1
• Canonical SMILES: CCc1nc(C)ccc1OCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H15N5O2/c1-3-11-13(7-6-10(2)17-11)21-9-14-18-15(20-22-14)12-5-4-8-16-19-12/h4-8H,3,9H2,1-2H3
• InChIKey: QDIYRTYNMQLYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-(5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-(5-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]methyl}-1,2,4-oxadiazol-3-yl)pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0593761
• LogD (pH = 7.4): 1.6620104
• Log P: 1.6795036
• 摩尔折射率: 91.4754 cm^3
• 极化性: 30.55612 Å^3
• 极化表面积: 86.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.28
• 极化表面积: 86.82 Å^2
• 可自由旋转的化学键: 5