4-chloro-N'-(2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetyl)benzohydrazide

• ChemBase编号: 82693
• 分子式: C19H15Cl3N4O3
• 平均质量: 453.7064
• 单一同位素质量: 452.0209734
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccccc1OCC(=O)NNC(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(NNC(=O)c1ccc(cc1)Cl)COc1ccccc1Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C19H15Cl3N4O3/c20-14-7-5-12(6-8-14)19(28)25-24-16(27)10-29-15-4-2-1-3-13(15)9-26-11-23-17(21)18(26)22/h1-8,11H,9-10H2,(H,24,27)(H,25,28)
• InChIKey: GZTYRKWDIQJFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N'-(2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetyl)benzohydrazide
• IUPAC传统名: 4-chloro-N'-(2-{2-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy}acetyl)benzohydrazide
• 别名: N'1-(4-chlorobenzoyl)-2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}ethanohydrazide

登记号

• MDL号: MFCD00111610
• PubChem SID: 162069812
• PubChem CID: 2778959

理论计算性质

• Acid pKa: 7.9936585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.325602
• LogD (pH = 7.4): 3.242158
• Log P: 3.3283412
• 摩尔折射率: 111.9053 cm^3
• 极化性: 42.3967 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true