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

• ChemBase编号: 625236
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(cc(o1)CN(C(=O)COc1c(nc(cc1)C)CC)C)c1cnccc1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C20H22N4O3/c1-4-17-19(8-7-14(2)22-17)26-13-20(25)24(3)12-16-10-18(23-27-16)15-6-5-9-21-11-15/h5-11H,4,12-13H2,1-3H3
• InChIKey: QDASRSQGMWZEAC-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-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.551523
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8730294
• LogD (pH = 7.4): 1.4864095
• Log P: 1.503994
• 摩尔折射率: 100.4138 cm^3
• 极化性: 39.68485 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: 1.0
• LOG S: -2.73
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7