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

• ChemBase编号: 451500
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(nc(on1)CN(Cc1c2c(nccc2)c(cc1)OC)C)c1nccnc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1onc(n1)c1cnccn1)C
• InChI: InChI=1S/C19H18N6O2/c1-25(12-17-23-19(24-27-17)15-10-20-8-9-21-15)11-13-5-6-16(26-2)18-14(13)4-3-7-22-18/h3-10H,11-12H2,1-2H3
• InChIKey: XMGSHZKUVXXDGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.03415254
• LogD (pH = 7.4): 1.5896538
• Log P: 1.8508943
• 摩尔折射率: 110.2662 cm^3
• 极化性: 39.718235 Å^3
• 极化表面积: 90.06 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: 8
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.11
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 5