5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-3-(furan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 123903
• 分子式: C10H6Cl2N4O2
• 平均质量: 285.08624
• 单一同位素质量: 283.98678081
• SMILES: n1(c(c(nc1)Cl)Cl)Cc1nc(no1)c1occc1
• Canonical SMILES: Clc1ncn(c1Cl)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C10H6Cl2N4O2/c11-8-9(12)16(5-13-8)4-7-14-10(15-18-7)6-2-1-3-17-6/h1-3,5H,4H2
• InChIKey: PKNBCYNORZQHKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(4,5-dichloroimidazol-1-yl)methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
• 别名: 5-((4,5-dichloro-1H-imidazol-1-yl)methyl)-3-(furan-2-yl)-1,2,4-oxadiazole

登记号

• PubChem SID: 162218256
• PubChem CID: 49651918

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2089005
• LogD (pH = 7.4): 2.2103546
• Log P: 2.2103732
• 摩尔折射率: 76.9392 cm^3
• 极化性: 24.85542 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true