4-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]butanoic acid

• ChemBase编号: 190411
• 分子式: C18H21NO7
• 平均质量: 363.36184
• 单一同位素质量: 363.13180202
• SMILES: C1(=C(C(=O)N(C1c1c(cc(cc1)OC)OC)CCCC(=O)O)O)C(=O)C
• Canonical SMILES: COc1cc(OC)ccc1C1N(CCCC(=O)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C18H21NO7/c1-10(20)15-16(12-7-6-11(25-2)9-13(12)26-3)19(18(24)17(15)23)8-4-5-14(21)22/h6-7,9,16,23H,4-5,8H2,1-3H3,(H,21,22)
• InChIKey: ZDMCTHSINQGFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]butanoic acid
• IUPAC传统名: 4-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid

登记号

• PubChem SID: 164246321
• PubChem CID: 2889357

理论计算性质

• Acid pKa: 3.7789986
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.225025
• LogD (pH = 7.4): -3.4178607
• Log P: 0.51637435
• 摩尔折射率: 92.3598 cm^3
• 极化性: 35.33975 Å^3
• 极化表面积: 113.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds