ethyl 6-methyl-5-{N'-[(trichloroprop-2-enoyl)oxy]carbamimidoyl}-2-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase编号: 95233
• 分子式: C14H11Cl3F3N3O4
• 平均质量: 448.6090496
• 单一同位素质量: 446.97672355
• SMILES: n1c(c(cc(c1C)/C(=N/OC(=O)C(=C(Cl)Cl)Cl)/N)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cc(/C(=N/OC(=O)C(=C(Cl)Cl)Cl)/N)c(nc1C(F)(F)F)C
• InChI: InChI=1S/C14H11Cl3F3N3O4/c1-3-26-12(24)7-4-6(5(2)22-9(7)14(18,19)20)11(21)23-27-13(25)8(15)10(16)17/h4H,3H2,1-2H3,(H2,21,23)
• InChIKey: QUOFADZRYHYPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-5-{N'-[(trichloroprop-2-enoyl)oxy]carbamimidoyl}-2-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 6-methyl-5-{N'-[(trichloroprop-2-enoyl)oxy]carbamimidoyl}-2-(trifluoromethyl)pyridine-3-carboxylate
• 别名: ethyl 5-(amino{[(2,3,3-trichloroallanoyl)oxy]imino}methyl)-6-methyl-2-(trifluoromethyl)nicotinate

登记号

• MDL号: MFCD09998088
• PubChem SID: 162081883
• PubChem CID: 9582253

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7038805
• LogD (pH = 7.4): 3.7040124
• Log P: 3.704014
• 摩尔折射率: 102.8805 cm^3
• 极化性: 34.525772 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true