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

• ChemBase编号: 79163
• 分子式: C15H10Cl4N2O2
• 平均质量: 392.0641
• 单一同位素质量: 389.94963829
• SMILES: N(c1ccc(nc1)Oc1ccc(cc1C)Cl)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C)Oc1ccc(cn1)NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C15H10Cl4N2O2/c1-8-6-9(16)2-4-11(8)23-12-5-3-10(7-20-12)21-15(22)13(17)14(18)19/h2-7H,1H3,(H,21,22)
• InChIKey: SBIIFCNDWQWMJJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00107489
• PubChem SID: 162043926
• PubChem CID: 2774770

理论计算性质

• Acid pKa: 11.925454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1050534
• LogD (pH = 7.4): 5.105056
• Log P: 5.105068
• 摩尔折射率: 105.003 cm^3
• 极化性: 35.568676 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