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

• ChemBase编号: 374216
• 分子式: C16H17F3N4O3
• 平均质量: 370.3263896
• 单一同位素质量: 370.12527508
• SMILES: c1(c(=O)n(CC(=O)N(CCc2nc(on2)C2CC2)C)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3/c1-22(8-6-12-20-14(26-21-12)10-4-5-10)13(24)9-23-7-2-3-11(15(23)25)16(17,18)19/h2-3,7,10H,4-6,8-9H2,1H3
• InChIKey: VAFKHDSINPIMDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 87.2105 cm^3
• 极化性: 31.182861 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
• Acid pKa: 16.323978
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5177451
• LogD (pH = 7.4): 1.5177451
• Log P: 1.5177451

Provided by Chembridge

• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.29