N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 772044
• 分子式: C15H12F2N4O2S
• 平均质量: 350.3431864
• 单一同位素质量: 350.06490308
• SMILES: c1(nc(no1)CNC(=O)Cc1nc(sc1)C)c1c(F)cccc1F
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C15H12F2N4O2S/c1-8-19-9(7-24-8)5-13(22)18-6-12-20-15(23-21-12)14-10(16)3-2-4-11(14)17/h2-4,7H,5-6H2,1H3,(H,18,22)
• InChIKey: YSKKUFDEBVXLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.280374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.602813
• LogD (pH = 7.4): 2.6041138
• Log P: 2.6041834
• 摩尔折射率: 93.6354 cm^3
• 极化性: 31.15287 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.87
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5