3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 313136
• 分子式: C22H15Br2N3O4
• 平均质量: 545.1802
• 单一同位素质量: 542.94292998
• SMILES: c1ccc(cc1)Oc1ccc(cc1)CNC(=O)c1onc(n1)c1cc(c(c(c1)Br)O)Br
• Canonical SMILES: O=C(c1onc(n1)c1cc(Br)c(c(c1)Br)O)NCc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29)
• InChIKey: DSFNLJXHXBIKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: IOWH 032

登记号

• CAS号: 1191252-49-9

理论计算性质

• Acid pKa: 5.808492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.829444
• LogD (pH = 7.4): 4.476681
• Log P: 6.0019975
• 摩尔折射率: 133.6174 cm^3
• 极化性: 46.6412 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: CFTR

产品相关信息

• 成盐信息: Free Base