2,3,3-trichloro-N-[6-(4-methoxyphenoxy)pyridin-3-yl]prop-2-enamide

• ChemBase编号: 79123
• 分子式: C15H11Cl3N2O3
• 平均质量: 373.61844
• 单一同位素质量: 371.98352526
• SMILES: N(c1ccc(nc1)Oc1ccc(cc1)OC)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cn1)NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C15H11Cl3N2O3/c1-22-10-3-5-11(6-4-10)23-12-7-2-9(8-19-12)20-15(21)13(16)14(17)18/h2-8H,1H3,(H,20,21)
• InChIKey: YRMPBBSNRPIAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-N-[6-(4-methoxyphenoxy)pyridin-3-yl]prop-2-enamide
• IUPAC传统名: 2,3,3-trichloro-N-[6-(4-methoxyphenoxy)pyridin-3-yl]prop-2-enamide
• 别名: N1-[6-(4-methoxyphenoxy)-3-pyridyl]-2,3,3-trichloroacrylamide

登记号

• MDL号: MFCD00105185
• PubChem SID: 162043886
• PubChem CID: 2774718

理论计算性质

• Acid pKa: 11.926246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8299158
• LogD (pH = 7.4): 3.8299184
• Log P: 3.829931
• 摩尔折射率: 101.6202 cm^3
• 极化性: 34.43388 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true