2-(3-fluoro-4-hydroxyphenyl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 565530
• 分子式: C17H15FN4O3
• 平均质量: 342.3244032
• 单一同位素质量: 342.11281858
• SMILES: n1c(noc1CN(C(=O)Cc1cc(c(cc1)O)F)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C17H15FN4O3/c1-22(16(24)9-11-5-6-14(23)12(18)8-11)10-15-20-17(21-25-15)13-4-2-3-7-19-13/h2-8,23H,9-10H2,1H3
• InChIKey: GRECIYQNMMWFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(3-fluoro-4-hydroxyphenyl)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3868678
• LogD (pH = 7.4): 2.3468292
• Log P: 2.387403
• 摩尔折射率: 98.6164 cm^3
• 极化性: 33.332535 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.2
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5