N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase编号: 422187
• 分子式: C15H16F3N3O3
• 平均质量: 343.3010496
• 单一同位素质量: 343.11437605
• SMILES: c1(c(=O)n(CC(=O)N(Cc2c(onc2C)C)C)ccc1)C(F)(F)F
• Canonical SMILES: CN(C(=O)Cn1cccc(c1=O)C(F)(F)F)Cc1c(C)noc1C
• InChI: InChI=1S/C15H16F3N3O3/c1-9-11(10(2)24-19-9)7-20(3)13(22)8-21-6-4-5-12(14(21)23)15(16,17)18/h4-6H,7-8H2,1-3H3
• InChIKey: MAWWJMJNZSUMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.279985
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53881586
• LogD (pH = 7.4): 0.5388579
• Log P: 0.53885835
• 摩尔折射率: 81.7276 cm^3
• 极化性: 28.975735 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.48
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5