N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase编号: 473764
• 分子式: C15H16F3N3O3
• 平均质量: 343.3010496
• 单一同位素质量: 343.11437605
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)Cn1cc(ccc1=O)C(F)(F)F)C
• InChI: InChI=1S/C15H16F3N3O3/c1-3-11-6-12(24-19-11)8-20(2)14(23)9-21-7-10(15(16,17)18)4-5-13(21)22/h4-7H,3,8-9H2,1-2H3
• InChIKey: ZCVWUDWKKFVEPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.260113
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80764157
• LogD (pH = 7.4): 0.8076448
• Log P: 0.8076448
• 摩尔折射率: 81.0072 cm^3
• 极化性: 29.044859 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.65
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5