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

• ChemBase编号: 499393
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(nc(on1)CN(CCCN1CCOCC1)C)c1sccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)CCCN1CCOCC1
• InChI: InChI=1S/C15H22N4O2S/c1-18(5-3-6-19-7-9-20-10-8-19)12-14-16-15(17-21-14)13-4-2-11-22-13/h2,4,11H,3,5-10,12H2,1H3
• InChIKey: ZYGCWWNSKDTZFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.96525156
• LogD (pH = 7.4): 1.0778793
• Log P: 1.6683049
• 摩尔折射率: 98.8038 cm^3
• 极化性: 33.99656 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: 0.11
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7