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

• ChemBase编号: 517790
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(nc(on1)CN(Cc1ccccc1)CC)c1nccnc1
• Canonical SMILES: CCN(Cc1onc(n1)c1cnccn1)Cc1ccccc1
• InChI: InChI=1S/C16H17N5O/c1-2-21(11-13-6-4-3-5-7-13)12-15-19-16(20-22-15)14-10-17-8-9-18-14/h3-10H,2,11-12H2,1H3
• InChIKey: FULCJUHSMCQTIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46225363
• LogD (pH = 7.4): 1.9978697
• Log P: 2.2425466
• 摩尔折射率: 94.6303 cm^3
• 极化性: 32.424316 Å^3
• 极化表面积: 67.94 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: 1.55
• LOG S: -1.44
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5