5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 564511
• 分子式: C14H12N4O2S
• 平均质量: 300.33568
• 单一同位素质量: 300.06809664
• SMILES: n1c(noc1c1cnc(nc1)c1sccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C14H12N4O2S/c1-2-11(21-5-1)13-15-6-10(7-16-13)14-17-12(18-20-14)9-3-4-19-8-9/h1-2,5-7,9H,3-4,8H2
• InChIKey: INXCODOGYZTFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(thiophen-2-yl)pyrimidine
• 别名: 5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4563713
• LogD (pH = 7.4): 2.4563715
• Log P: 2.4563715
• 摩尔折射率: 99.3611 cm^3
• 极化性: 30.171127 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.61
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3