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

• ChemBase编号: 839074
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(nc(on1)CN(CCCCN1CCOCC1)C)c1sccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)CCCCN1CCOCC1
• InChI: InChI=1S/C16H24N4O2S/c1-19(6-2-3-7-20-8-10-21-11-9-20)13-15-17-16(18-22-15)14-5-4-12-23-14/h4-5,12H,2-3,6-11,13H2,1H3
• InChIKey: NSAGBMUXCUPDOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7380327
• LogD (pH = 7.4): 1.3746219
• Log P: 2.1438487
• 摩尔折射率: 103.4484 cm^3
• 极化性: 35.83374 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -0.34
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8