2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 452092
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1c(c(sc1)CCN(C(=O)COc1c(nc(cc1)C)CC)C)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H23N3O2S/c1-5-14-15(7-6-12(2)19-14)22-10-17(21)20(4)9-8-16-13(3)18-11-23-16/h6-7,11H,5,8-10H2,1-4H3
• InChIKey: LCBGJBKKTDHOJD-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-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.611502
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0000296
• LogD (pH = 7.4): 1.5979254
• Log P: 1.6153078
• 摩尔折射率: 90.9364 cm^3
• 极化性: 35.038895 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.23
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7