2-[(2,5-dimethoxyphenyl)carbamoyl]acetic acid

• ChemBase编号: 307854
• 分子式: C11H13NO5
• 平均质量: 239.22462
• 单一同位素质量: 239.07937252
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1NC(=O)CC(=O)O)OC
• InChI: InChI=1S/C11H13NO5/c1-16-7-3-4-9(17-2)8(5-7)12-10(13)6-11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: ZMRQBSALBQMCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,5-dimethoxyphenyl)carbamoyl]acetic acid
• IUPAC传统名: 2-[(2,5-dimethoxyphenyl)carbamoyl]acetic acid
• 别名: 3-[(2,5-dimethoxyphenyl)amino]-3-oxopropanoic acid

登记号

• CAS号: 63070-58-6
• MDL号: MFCD08685821

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0979028
• LogD (pH = 7.4): -2.5516996
• Log P: 0.7878421
• 摩尔折射率: 60.1915 cm^3
• 极化性: 22.706942 Å^3
• 极化表面积: 84.86 Å^2