1-ethyl-2-({2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}sulfanyl)-1H-1,3-benzodiazole

• ChemBase编号: 684852
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(nc2c(n1CC)cccc2)SCCc1nc(no1)C1COCC1
• Canonical SMILES: CCn1c(SCCc2onc(n2)C2COCC2)nc2c1cccc2
• InChI: InChI=1S/C17H20N4O2S/c1-2-21-14-6-4-3-5-13(14)18-17(21)24-10-8-15-19-16(20-23-15)12-7-9-22-11-12/h3-6,12H,2,7-11H2,1H3
• InChIKey: ZOTINQXXSLPAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-({2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}sulfanyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-({2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}sulfanyl)-1,3-benzodiazole
• 别名: 1-ethyl-2-({2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thio)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.544876
• LogD (pH = 7.4): 3.5609171
• Log P: 3.5611258
• 摩尔折射率: 94.7704 cm^3
• 极化性: 36.8701 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.18
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6