3-(2,2-dimethylpropanamido)-2-methylbenzoic acid

• ChemBase编号: 311199
• 分子式: C13H17NO3
• 平均质量: 235.27898
• 单一同位素质量: 235.12084341
• SMILES: C(=O)(Nc1c(c(C(=O)O)ccc1)C)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc(c1C)C(=O)O
• InChI: InChI=1S/C13H17NO3/c1-8-9(11(15)16)6-5-7-10(8)14-12(17)13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: XKGHRGHYWNJOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethylpropanamido)-2-methylbenzoic acid
• IUPAC传统名: 3-(2,2-dimethylpropanamido)-2-methylbenzoic acid
• 别名: 3-[(2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid

登记号

• CAS号: 312317-36-5
• MDL号: MFCD01158917

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4997622
• LogD (pH = 7.4): -0.07102741
• Log P: 3.1814969
• 摩尔折射率: 66.9208 cm^3
• 极化性: 24.832806 Å^3
• 极化表面积: 66.4 Å^2