5-(1-tert-butyl-1H-pyrrol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 854177
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: n1c(c2cn(cc2)C(C)(C)C)onc1C1COCC1
• Canonical SMILES: CC(n1ccc(c1)c1onc(n1)C1COCC1)(C)C
• InChI: InChI=1S/C14H19N3O2/c1-14(2,3)17-6-4-10(8-17)13-15-12(16-19-13)11-5-7-18-9-11/h4,6,8,11H,5,7,9H2,1-3H3
• InChIKey: CWSXSQOJZANFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-tert-butyl-1H-pyrrol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-tert-butylpyrrol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(1-tert-butyl-1H-pyrrol-3-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.561639
• LogD (pH = 7.4): 2.561639
• Log P: 2.561639
• 摩尔折射率: 83.8569 cm^3
• 极化性: 27.970785 Å^3
• 极化表面积: 53.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.77
• 极化表面积: 53.08 Å^2