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

• ChemBase编号: 368633
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(nc(on1)CN(Cc1c2c(nccc2)c(cc1)OC)C)c1sccc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1onc(n1)c1cccs1)C
• InChI: InChI=1S/C19H18N4O2S/c1-23(12-17-21-19(22-25-17)16-6-4-10-26-16)11-13-7-8-15(24-2)18-14(13)5-3-9-20-18/h3-10H,11-12H2,1-2H3
• InChIKey: UMOJSJBKMYEJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxyquinolin-5-yl)methyl](methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(8-methoxyquinolin-5-yl)methyl](methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(8-methoxy-5-quinolinyl)-N-methyl-N-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7464274
• LogD (pH = 7.4): 3.3060648
• Log P: 3.5709462
• 摩尔折射率: 111.8419 cm^3
• 极化性: 40.16698 Å^3
• 极化表面积: 64.28 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: 3.27
• LOG S: -2.56
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5