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

• ChemBase编号: 678016
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c(cc(o1)c1ccccc1)CN(C(=O)COc1c(nc(cc1)C)CC)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H23N3O3/c1-4-18-19(11-10-15(2)22-18)26-14-21(25)24(3)13-17-12-20(27-23-17)16-8-6-5-7-9-16/h5-12H,4,13-14H2,1-3H3
• InChIKey: NNFJAALCLXTPKQ-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-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.555977
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8023374
• LogD (pH = 7.4): 2.3999097
• Log P: 2.417288
• 摩尔折射率: 102.4205 cm^3
• 极化性: 40.581387 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7