1-ethyl-2-methyl-5-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}-1H-1,3-benzodiazole

• ChemBase编号: 557534
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(nc(on1)COc1cc2nc(n(c2cc1)CC)C)c1nccnc1
• Canonical SMILES: CCn1c(C)nc2c1ccc(c2)OCc1onc(n1)c1cnccn1
• InChI: InChI=1S/C17H16N6O2/c1-3-23-11(2)20-13-8-12(4-5-15(13)23)24-10-16-21-17(22-25-16)14-9-18-6-7-19-14/h4-9H,3,10H2,1-2H3
• InChIKey: BOHQQFMCZDCBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-methyl-5-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-methyl-5-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}-1,3-benzodiazole
• 别名: 1-ethyl-2-methyl-5-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methoxy}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.91186184
• LogD (pH = 7.4): 1.8244305
• Log P: 1.8845559
• 摩尔折射率: 100.7987 cm^3
• 极化性: 35.73027 Å^3
• 极化表面积: 91.75 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: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.46
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 5