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

• ChemBase编号: 79130
• 分子式: C16H13Cl3N2O2
• 平均质量: 371.64562
• 单一同位素质量: 370.00426071
• SMILES: N(c1cnc(cc1)Oc1cccc(c1C)C)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)Nc1ccc(nc1)Oc1cccc(c1C)C
• InChI: InChI=1S/C16H13Cl3N2O2/c1-9-4-3-5-12(10(9)2)23-13-7-6-11(8-20-13)21-16(22)14(17)15(18)19/h3-8H,1-2H3,(H,21,22)
• InChIKey: LERXQNBRFYITGC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00663412
• PubChem SID: 162043893
• PubChem CID: 2774728

理论计算性质

• Acid pKa: 11.9254055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.01443
• LogD (pH = 7.4): 5.0144324
• Log P: 5.014445
• 摩尔折射率: 105.2394 cm^3
• 极化性: 35.389206 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