methyl[2-(morpholin-4-yl)ethyl]{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 846613
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(nc(on1)CN(CCN1CCOCC1)C)c1sccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)CCN1CCOCC1
• InChI: InChI=1S/C14H20N4O2S/c1-17(4-5-18-6-8-19-9-7-18)11-13-15-14(16-20-13)12-3-2-10-21-12/h2-3,10H,4-9,11H2,1H3
• InChIKey: GWQRSSVDIAEGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(morpholin-4-yl)ethyl]{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(morpholin-4-yl)ethyl]{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-2-(4-morpholinyl)-N-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17914622
• LogD (pH = 7.4): 1.3541415
• Log P: 1.5952494
• 摩尔折射率: 93.9384 cm^3
• 极化性: 32.16034 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: 0.59
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6