5-[1-(1H-imidazol-1-yl)ethyl]-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 675232
• 分子式: C12H12N4OS
• 平均质量: 260.31488
• 单一同位素质量: 260.07318202
• SMILES: c1(nc(no1)Cc1cscc1)C(n1cncc1)C
• Canonical SMILES: CC(n1cncc1)c1onc(n1)Cc1cscc1
• InChI: InChI=1S/C12H12N4OS/c1-9(16-4-3-13-8-16)12-14-11(15-17-12)6-10-2-5-18-7-10/h2-5,7-9H,6H2,1H3
• InChIKey: PPSLELFFYXLITP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-imidazol-1-yl)ethyl]-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(imidazol-1-yl)ethyl]-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-[1-(1H-imidazol-1-yl)ethyl]-3-(3-thienylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6823454
• LogD (pH = 7.4): 2.2529528
• Log P: 2.3157747
• 摩尔折射率: 69.4112 cm^3
• 极化性: 25.509388 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.06
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4