2,3,3-trichloro-N-[2-(2,4-difluorophenoxy)pyridin-3-yl]prop-2-enamide

• ChemBase编号: 95369
• 分子式: C14H7Cl3F2N2O2
• 平均质量: 379.5733864
• 单一同位素质量: 377.95411695
• SMILES: N(c1c(nccc1)Oc1ccc(cc1F)F)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C14H7Cl3F2N2O2/c15-11(12(16)17)13(22)21-9-2-1-5-20-14(9)23-10-4-3-7(18)6-8(10)19/h1-6H,(H,21,22)
• InChIKey: BIYLFUUCWDHURS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-N-[2-(2,4-difluorophenoxy)pyridin-3-yl]prop-2-enamide
• IUPAC传统名: 2,3,3-trichloro-N-[2-(2,4-difluorophenoxy)pyridin-3-yl]prop-2-enamide
• 别名: N1-[2-(2,4-difluorophenoxy)-3-pyridyl]-2,3,3-trichloroacrylamide

登记号

• MDL号: MFCD00107660
• PubChem SID: 162082018
• PubChem CID: 2779653

理论计算性质

• Acid pKa: 10.706842
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2729783
• LogD (pH = 7.4): 4.2728024
• Log P: 4.273006
• 摩尔折射率: 95.5898 cm^3
• 极化性: 31.487003 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: true