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

• ChemBase编号: 686286
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(noc1C(C)C)CN(C(=O)COc1c(nc(cc1)C)CC)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H24N4O3/c1-6-13-14(8-7-12(4)18-13)23-10-16(22)21(5)9-15-19-17(11(2)3)24-20-15/h7-8,11H,6,9-10H2,1-5H3
• InChIKey: JTAWHMVVMCUJTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.54087
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5885569
• LogD (pH = 7.4): 2.190079
• Log P: 2.2075095
• 摩尔折射率: 90.2559 cm^3
• 极化性: 34.243103 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.13
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7