ethyl 3-[5-benzamido-2-hydroxy-6-oxo-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-1-yl]propanoate

• ChemBase编号: 281197
• 分子式: C18H19F3N2O5
• 平均质量: 400.3490696
• 单一同位素质量: 400.12460638
• SMILES: N1(C(C(F)(F)F)(CC=C(C1=O)NC(=O)c1ccccc1)O)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCN1C(=O)C(=CCC1(O)C(F)(F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H19F3N2O5/c1-2-28-14(24)9-11-23-16(26)13(8-10-17(23,27)18(19,20)21)22-15(25)12-6-4-3-5-7-12/h3-8,27H,2,9-11H2,1H3,(H,22,25)
• InChIKey: FNLBGWYVUDKBSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[5-benzamido-2-hydroxy-6-oxo-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-1-yl]propanoate
• IUPAC传统名: ethyl 3-[5-benzamido-2-hydroxy-6-oxo-2-(trifluoromethyl)-3H-pyridin-1-yl]propanoate
• 别名: ethyl 3-[5-(benzoylamino)-2-hydroxy-6-oxo-2-(trifluoromethyl)-3,6-dihydropyridin-1(2H)-yl]propanoate

登记号

• MDL号: MFCD11099918
• PubChem SID: 180666728
• PubChem CID: 43810947

理论计算性质

• Acid pKa: 9.587146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4177811
• LogD (pH = 7.4): 1.4150068
• Log P: 1.4178172
• 摩尔折射率: 93.5878 cm^3
• 极化性: 34.55628 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.319

产品相关信息

• 纯度: 95%