2-chloro-N'-{3-[3-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl}acetohydrazide

• ChemBase编号: 86506
• 分子式: C15H12ClN5O3
• 平均质量: 345.74048
• 单一同位素质量: 345.06286695
• SMILES: n1c(C(=O)NNC(=O)CCl)onc1c1cc(ccc1)n1cccc1
• Canonical SMILES: ClCC(=O)NNC(=O)c1onc(n1)c1cccc(c1)n1cccc1
• InChI: InChI=1S/C15H12ClN5O3/c16-9-12(22)18-19-14(23)15-17-13(20-24-15)10-4-3-5-11(8-10)21-6-1-2-7-21/h1-8H,9H2,(H,18,22)(H,19,23)
• InChIKey: CPILORKEYLHVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-{3-[3-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl}acetohydrazide
• IUPAC传统名: 2-chloro-N'-{3-[3-(pyrrol-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl}acetohydrazide
• 别名: N'5-(2-chloroacetyl)-3-[3-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazole-5-carbohydrazide

登记号

• MDL号: MFCD00179395
• PubChem SID: 162073622
• PubChem CID: 2799139

理论计算性质

• Acid pKa: 7.633098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4622455
• LogD (pH = 7.4): 2.2831895
• Log P: 2.4652
• 摩尔折射率: 108.0123 cm^3
• 极化性: 33.335453 Å^3
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true