N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase编号: 637262
• 分子式: C15H17F3N4O3
• 平均质量: 358.3156896
• 单一同位素质量: 358.12527508
• SMILES: c1(c(=O)n(CC(=O)N(Cc2nnc(o2)CC)CC)ccc1)C(F)(F)F
• Canonical SMILES: CCN(C(=O)Cn1cccc(c1=O)C(F)(F)F)Cc1nnc(o1)CC
• InChI: InChI=1S/C15H17F3N4O3/c1-3-11-19-20-12(25-11)8-21(4-2)13(23)9-22-7-5-6-10(14(22)24)15(16,17)18/h5-7H,3-4,8-9H2,1-2H3
• InChIKey: FVWPTDLLYJAWOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.212852
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07839617
• LogD (pH = 7.4): 0.0783962
• Log P: 0.0783962
• 摩尔折射率: 84.6132 cm^3
• 极化性: 30.070976 Å^3
• 极化表面积: 79.54 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: 1.31
• LOG S: -2.93
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7