2-({[(2,4-dichlorophenyl)methylidene]amino}oxy)-N-{[(trichloroethenyl)carbamoyl]amino}acetamide

• ChemBase编号: 81037
• 分子式: C12H9Cl5N4O3
• 平均质量: 434.48986
• 单一同位素质量: 431.91172857
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)NNC(=O)CO/N=C/c1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(NNC(=O)NC(=C(Cl)Cl)Cl)CO/N=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H9Cl5N4O3/c13-7-2-1-6(8(14)3-7)4-18-24-5-9(22)20-21-12(23)19-11(17)10(15)16/h1-4H,5H2,(H,20,22)(H2,19,21,23)
• InChIKey: ISIBLGLURKRRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2,4-dichlorophenyl)methylidene]amino}oxy)-N-{[(trichloroethenyl)carbamoyl]amino}acetamide
• IUPAC传统名: 2-({[(2,4-dichlorophenyl)methylidene]amino}oxy)-N-[(trichloroethenylcarbamoyl)amino]acetamide
• 别名: N1-(1,2,2-trichlorovinyl)-2-(2-{[(2,4-dichlorobenzylidene)amino]oxy}acetyl)hydrazine-1-carboxamide

登记号

• MDL号: MFCD00829887
• PubChem SID: 162068156
• PubChem CID: 9582133

理论计算性质

• Acid pKa: 5.5380116
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0789058
• LogD (pH = 7.4): 2.0267406
• Log P: 3.3234138
• 摩尔折射率: 113.8437 cm^3
• 极化性: 35.872597 Å^3
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true