5-ethyl-3-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole

• ChemBase编号: 397609
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c1(c2n(ccn2)C)n(ccn1)CCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CCn1ccnc1c1nccn1C
• InChI: InChI=1S/C13H16N6O/c1-3-11-16-10(17-20-11)4-7-19-9-6-15-13(19)12-14-5-8-18(12)2/h5-6,8-9H,3-4,7H2,1-2H3
• InChIKey: NLZHKYONYXAYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-ethyl-3-{2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• 别名: 1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1'-methyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5146769
• LogD (pH = 7.4): 1.6407611
• Log P: 1.6426659
• 摩尔折射率: 95.3344 cm^3
• 极化性: 27.197262 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.11
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5