2,2-dimethyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid

• ChemBase编号: 120770
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: C1(C(C1C(=O)O)(C)C)c1nc(no1)c1ccccc1
• Canonical SMILES: OC(=O)C1C(C1(C)C)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C14H14N2O3/c1-14(2)9(10(14)13(17)18)12-15-11(16-19-12)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3,(H,17,18)
• InChIKey: KSPRSMZRCAKRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
• 别名: 2,2-dimethyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropanecarboxylic acid

登记号

• PubChem SID: 162215123
• PubChem CID: 52996931

理论计算性质

• Acid pKa: 4.5139155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9788132
• LogD (pH = 7.4): 0.19805096
• Log P: 3.0064967
• 摩尔折射率: 79.1887 cm^3
• 极化性: 26.563652 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true