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

• ChemBase编号: 701611
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(noc1CN(CC(c1ccccc1)O)C)c1ncccc1
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H18N4O2/c1-21(11-15(22)13-7-3-2-4-8-13)12-16-19-17(20-23-16)14-9-5-6-10-18-14/h2-10,15,22H,11-12H2,1H3
• InChIKey: BLSYMXLJFJJEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethanol
• 别名: 2-(methyl{[3-(2-pyridinyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79394
• LogD (pH = 7.4): 2.283824
• Log P: 2.495295
• 摩尔折射率: 98.0011 cm^3
• 极化性: 33.92886 Å^3
• 极化表面积: 75.28 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: 1
• Log P: 1.29
• LOG S: -2.32
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6