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

• ChemBase编号: 548537
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(nc(on1)CN(CCc1ccccc1)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)CCc1ccccc1
• InChI: InChI=1S/C16H17N5O/c1-21(10-7-13-5-3-2-4-6-13)12-15-19-16(20-22-15)14-11-17-8-9-18-14/h2-6,8-9,11H,7,10,12H2,1H3
• InChIKey: NHIFBZSNGDVVJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenylethyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl(2-phenylethyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-2-phenyl-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): -0.04802835
• LogD (pH = 7.4): 1.6712942
• Log P: 2.167062
• 摩尔折射率: 94.6367 cm^3
• 极化性: 32.349792 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: 1.35
• LOG S: -1.48
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6