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

• ChemBase编号: 445880
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nc(on1)CN(CCOc1ccccc1)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)CCOc1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-21(9-10-22-13-5-3-2-4-6-13)12-15-19-16(20-23-15)14-11-17-7-8-18-14/h2-8,11H,9-10,12H2,1H3
• InChIKey: DXQCWUHVFKHNCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26489532
• LogD (pH = 7.4): 1.6229187
• Log P: 1.765565
• 摩尔折射率: 95.8213 cm^3
• 极化性: 33.10874 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.3
• LOG S: -0.99
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7