3-(2,2-dimethylpropanamido)-4-methylbenzoic acid

• ChemBase编号: 312683
• 分子式: C13H17NO3
• 平均质量: 235.27898
• 单一同位素质量: 235.12084341
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1C)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C13H17NO3/c1-8-5-6-9(11(15)16)7-10(8)14-12(17)13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: XTJFPDDBFZQSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethylpropanamido)-4-methylbenzoic acid
• IUPAC传统名: 3-(2,2-dimethylpropanamido)-4-methylbenzoic acid
• 别名: 3-[(2,2-dimethylpropanoyl)amino]-4-methylbenzoic acid

登记号

• CAS号: 915923-72-7
• MDL号: MFCD08692001

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7949014
• LogD (pH = 7.4): 0.100673735
• Log P: 3.1814969
• 摩尔折射率: 66.9208 cm^3
• 极化性: 24.831802 Å^3
• 极化表面积: 66.4 Å^2