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

• ChemBase编号: 752189
• 分子式: C14H15F3N4O3
• 平均质量: 344.2891096
• 单一同位素质量: 344.10962502
• SMILES: c1(c(=O)n(CC(=O)N(Cc2nc(on2)C)CC)ccc1)C(F)(F)F
• Canonical SMILES: CCN(C(=O)Cn1cccc(c1=O)C(F)(F)F)Cc1noc(n1)C
• InChI: InChI=1S/C14H15F3N4O3/c1-3-20(7-11-18-9(2)24-19-11)12(22)8-21-6-4-5-10(13(21)23)14(15,16)17/h4-6H,3,7-8H2,1-2H3
• InChIKey: HKVTXZRABOZGJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.217716
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9615517
• LogD (pH = 7.4): 0.9615517
• Log P: 0.9615517
• 摩尔折射率: 79.8605 cm^3
• 极化性: 28.275644 Å^3

Provided by Chembridge

• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.38