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

• ChemBase编号: 325587
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c1(nc(on1)CN(Cc1nc(sc1)c1ccccc1)C)c1nccnc1
• Canonical SMILES: CN(Cc1csc(n1)c1ccccc1)Cc1onc(n1)c1nccnc1
• InChI: InChI=1S/C18H16N6OS/c1-24(10-14-12-26-18(21-14)13-5-3-2-4-6-13)11-16-22-17(23-25-16)15-9-19-7-8-20-15/h2-9,12H,10-11H2,1H3
• InChIKey: QGUBPBUSHJYPFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3471227
• LogD (pH = 7.4): 2.6809363
• Log P: 2.6873915
• 摩尔折射率: 119.6695 cm^3
• 极化性: 38.635044 Å^3
• 极化表面积: 80.83 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: 7
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.2
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6