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

• ChemBase编号: 82691
• 分子式: C17H14Cl2N4O2S
• 平均质量: 409.28966
• 单一同位素质量: 408.02145207
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccccc1OCC(=O)N/N=C/c1cccs1
• Canonical SMILES: O=C(COc1ccccc1Cn1cnc(c1Cl)Cl)N/N=C/c1cccs1
• InChI: InChI=1S/C17H14Cl2N4O2S/c18-16-17(19)23(11-20-16)9-12-4-1-2-6-14(12)25-10-15(24)22-21-8-13-5-3-7-26-13/h1-8,11H,9-10H2,(H,22,24)
• InChIKey: HDPULINPOPXYIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00111868
• PubChem SID: 162069810
• PubChem CID: 5709011

理论计算性质

• 摩尔折射率: 103.5531 cm^3
• 极化性: 38.86961 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
• Acid pKa: 11.5376625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5101967
• LogD (pH = 7.4): 3.5116546
• Log P: 3.5117016