3-bromo-5-chloro-N-[4-chloro-3-(4-chlorobenzoyl)phenyl]-2-hydroxybenzamide

• ChemBase编号: 179786
• 分子式: C20H11BrCl3NO3
• 平均质量: 499.56924
• 单一同位素质量: 496.89878826
• SMILES: c1(C(=O)Nc2cc(C(=O)c3ccc(cc3)Cl)c(cc2)Cl)c(c(cc(c1)Cl)Br)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1cc(ccc1Cl)NC(=O)c1cc(Cl)cc(c1O)Br
• InChI: InChI=1S/C20H11BrCl3NO3/c21-16-8-12(23)7-15(19(16)27)20(28)25-13-5-6-17(24)14(9-13)18(26)10-1-3-11(22)4-2-10/h1-9,27H,(H,25,28)
• InChIKey: CHWKQPBTHUPXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-5-chloro-N-[4-chloro-3-(4-chlorobenzoyl)phenyl]-2-hydroxybenzamide
• IUPAC传统名: 3-bromo-5-chloro-N-[4-chloro-3-(4-chlorobenzoyl)phenyl]-2-hydroxybenzamide
• 别名: Bromoxan

登记号

• PubChem SID: 164235696
• PubChem CID: 1648622

理论计算性质

• Acid pKa: 6.076782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.700738
• LogD (pH = 7.4): 5.5324883
• Log P: 6.801805
• 摩尔折射率: 116.1851 cm^3
• 极化性: 43.742367 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 应用领域: Anthelmintic

参考文献

• Mikhailitsyn FS, Petrov IuF, Bol'shakova AIu, Lebedeva MN, Lychko ND.
• Med.Parazitol.Parazit.Bolezni (1995, No. 3, 41-42, 1995)
• Technology in the manufacture of antiparasitic drugs. 4. Development of a procedure for preparing the anthelmintic bromoxan in micronized form and evaluation of its fasciolacide activity. (Russ. ).