3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 121002
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: C1(C(C1C(=O)O)(C)C)c1nc(no1)c1c2c([nH]cc2)ccc1
• Canonical SMILES: OC(=O)C1C(C1(C)C)c1onc(n1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H15N3O3/c1-16(2)11(12(16)15(20)21)14-18-13(19-22-14)9-4-3-5-10-8(9)6-7-17-10/h3-7,11-12,17H,1-2H3,(H,20,21)
• InChIKey: GFGGBBWWIKSRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
• 别名: 3-(3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropanecarboxylic acid

登记号

• PubChem SID: 162215355
• PubChem CID: 60176381

理论计算性质

• Acid pKa: 4.6347017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2056954
• LogD (pH = 7.4): 0.4201221
• Log P: 3.1256955
• 摩尔折射率: 90.2752 cm^3
• 极化性: 31.751947 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true