2-(chloromethyl)-5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazole

• ChemBase编号: 312282
• 分子式: C9H10ClN3O
• 平均质量: 211.6482
• 单一同位素质量: 211.05123964
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CCl
• Canonical SMILES: Cn1c(ccc1C)c1nnc(o1)CCl
• InChI: InChI=1S/C9H10ClN3O/c1-6-3-4-7(13(6)2)9-12-11-8(5-10)14-9/h3-4H,5H2,1-2H3
• InChIKey: HMGDDAIFZHFGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazole
• IUPAC传统名: 2-(chloromethyl)-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole
• 别名: 2-(chloromethyl)-5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazole

登记号

• CAS号: 696604-68-9
• MDL号: MFCD05854525

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.062987
• LogD (pH = 7.4): 1.062987
• Log P: 1.062987
• 摩尔折射率: 65.9618 cm^3
• 极化性: 20.651083 Å^3
• 极化表面积: 43.85 Å^2