5-(5-ethyl-1,3-oxazol-4-yl)-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 668709
• 分子式: C12H11N3O2S
• 平均质量: 261.29964
• 单一同位素质量: 261.05719761
• SMILES: c1(c2ncoc2CC)nc(no1)Cc1cscc1
• Canonical SMILES: CCc1ocnc1c1onc(n1)Cc1cscc1
• InChI: InChI=1S/C12H11N3O2S/c1-2-9-11(13-7-16-9)12-14-10(15-17-12)5-8-3-4-18-6-8/h3-4,6-7H,2,5H2,1H3
• InChIKey: QDHHCULMDLHEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethyl-1,3-oxazol-4-yl)-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-ethyl-1,3-oxazol-4-yl)-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-(5-ethyl-1,3-oxazol-4-yl)-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): 2.907722
• LogD (pH = 7.4): 2.9077222
• Log P: 2.9077222
• 摩尔折射率: 78.2389 cm^3
• 极化性: 25.394266 Å^3
• 极化表面积: 64.95 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.83
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 4