2-[(2,6-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 310720
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: C(=O)(Nc1c(cccc1C)C)C1C(C(=O)O)CCCC1
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)Nc1c(C)cccc1C
• InChI: InChI=1S/C16H21NO3/c1-10-6-5-7-11(2)14(10)17-15(18)12-8-3-4-9-13(12)16(19)20/h5-7,12-13H,3-4,8-9H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: GOLSKGZLRARSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: 2-[(2,6-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
• 别名: 2-{[(2,6-dimethylphenyl)amino]carbonyl}cyclohexanecarboxylic acid

登记号

• CAS号: 414882-11-4
• MDL号: MFCD00586045

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5887876
• LogD (pH = 7.4): 0.81496584
• Log P: 3.5740457
• 摩尔折射率: 78.4455 cm^3
• 极化性: 29.575354 Å^3
• 极化表面积: 66.4 Å^2