2-(3-fluorophenyl)-2-hydroxy-N-methyl-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 453575
• 分子式: C14H13F4N3O3
• 平均质量: 347.2649328
• 单一同位素质量: 347.08930417
• SMILES: c1(nc(no1)CCN(C(=O)C(c1cc(F)ccc1)O)C)C(F)(F)F
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N(CCc1noc(n1)C(F)(F)F)C)O
• InChI: InChI=1S/C14H13F4N3O3/c1-21(6-5-10-19-13(24-20-10)14(16,17)18)12(23)11(22)8-3-2-4-9(15)7-8/h2-4,7,11,22H,5-6H2,1H3
• InChIKey: YTXGMEWZZVABAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-2-hydroxy-N-methyl-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-2-hydroxy-N-methyl-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• 别名: 2-(3-fluorophenyl)-2-hydroxy-N-methyl-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.334792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2176437
• LogD (pH = 7.4): 2.217639
• Log P: 2.217644
• 摩尔折射率: 75.4255 cm^3
• 极化性: 27.304367 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.82
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6