2,3,3-trichloro-N-[6-(2,6-dichlorophenoxy)pyridin-3-yl]prop-2-enamide

• ChemBase编号: 79164
• 分子式: C14H7Cl5N2O2
• 平均质量: 412.48258
• 单一同位素质量: 409.89501587
• SMILES: N(c1ccc(nc1)Oc1c(cccc1Cl)Cl)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)Nc1ccc(nc1)Oc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H7Cl5N2O2/c15-8-2-1-3-9(16)12(8)23-10-5-4-7(6-20-10)21-14(22)11(17)13(18)19/h1-6H,(H,21,22)
• InChIKey: XKAXMDOAPXOLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-N-[6-(2,6-dichlorophenoxy)pyridin-3-yl]prop-2-enamide
• IUPAC传统名: 2,3,3-trichloro-N-[6-(2,6-dichlorophenoxy)pyridin-3-yl]prop-2-enamide
• 别名: N1-[6-(2,6-dichlorophenoxy)-3-pyridyl]-2,3,3-trichloroacrylamide

登记号

• MDL号: MFCD00107490
• PubChem SID: 162043927
• PubChem CID: 2774772

理论计算性质

• Acid pKa: 11.91691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.195679
• LogD (pH = 7.4): 5.1956787
• Log P: 5.1956916
• 摩尔折射率: 104.7666 cm^3
• 极化性: 35.82438 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false