2-[methyl({[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethan-1-ol

• ChemBase编号: 391227
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nc(on1)CN(CC(c1ccccc1)O)C)c1nccnc1
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C16H17N5O2/c1-21(10-14(22)12-5-3-2-4-6-12)11-15-19-16(20-23-15)13-9-17-7-8-18-13/h2-9,14,22H,10-11H2,1H3
• InChIKey: SSMKJVDDYWKSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-[methyl({[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethanol
• 别名: 2-(methyl{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4366492
• LogD (pH = 7.4): 1.051318
• Log P: 1.261528
• 摩尔折射率: 95.8442 cm^3
• 极化性: 33.046722 Å^3
• 极化表面积: 88.17 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: 1
• Log P: 0.31
• LOG S: -1.66
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 6