2-chloro-N-{4-chloro-2-[(hydroxyimino)(3-hydroxyphenyl)methyl]phenyl}acetamide

• ChemBase编号: 84754
• 分子式: C15H12Cl2N2O3
• 平均质量: 339.17338
• 单一同位素质量: 338.02249761
• SMILES: N(c1ccc(cc1/C(=N/O)/c1cccc(c1)O)Cl)C(=O)CCl
• Canonical SMILES: O/N=C(/c1cc(Cl)ccc1NC(=O)CCl)\c1cccc(c1)O
• InChI: InChI=1S/C15H12Cl2N2O3/c16-8-14(21)18-13-5-4-10(17)7-12(13)15(19-22)9-2-1-3-11(20)6-9/h1-7,20,22H,8H2,(H,18,21)
• InChIKey: HZCSFISMICPXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{4-chloro-2-[(hydroxyimino)(3-hydroxyphenyl)methyl]phenyl}acetamide
• IUPAC传统名: 2-chloro-N-{4-chloro-2-[(hydroxyimino)(3-hydroxyphenyl)methyl]phenyl}acetamide
• 别名: 2-chloro-N-{4-chloro-2-[(hydroxyimino)(3-hydroxyphenyl)methyl]phenyl}acetamide

登记号

• MDL号: MFCD01566873
• PubChem SID: 162071870
• PubChem CID: 6080473

理论计算性质

• Acid pKa: 7.9707327
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.5161197
• LogD (pH = 7.4): 3.41427
• Log P: 3.5176122
• 摩尔折射率: 86.8571 cm^3
• 极化性: 32.406967 Å^3
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true