N'-[(4-chlorophenyl)methylidene]-2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetohydrazide

• ChemBase编号: 82692
• 分子式: C19H15Cl3N4O2
• 平均质量: 437.707
• 单一同位素质量: 436.02605878
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccccc1OCC(=O)N/N=C/c1ccc(cc1)Cl
• Canonical SMILES: O=C(COc1ccccc1Cn1cnc(c1Cl)Cl)N/N=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C19H15Cl3N4O2/c20-15-7-5-13(6-8-15)9-24-25-17(27)11-28-16-4-2-1-3-14(16)10-26-12-23-18(21)19(26)22/h1-9,12H,10-11H2,(H,25,27)
• InChIKey: RGJLZYXJMZQFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(4-chlorophenyl)methylidene]-2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetohydrazide
• IUPAC传统名: N'-[(4-chlorophenyl)methylidene]-2-{2-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy}acetohydrazide
• 别名: N'1-(4-chlorobenzylidene)-2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}ethanohydrazide

登记号

• MDL号: MFCD00112109
• PubChem SID: 162069811
• PubChem CID: 9582233

理论计算性质

• Acid pKa: 11.568249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2013507
• LogD (pH = 7.4): 4.20282
• Log P: 4.202865
• 摩尔折射率: 111.468 cm^3
• 极化性: 42.05055 Å^3
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true