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

• ChemBase编号: 192441
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)CCCC(=O)O)O)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C1N(CCCC(=O)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C17H19NO6/c1-10(19)14-15(11-5-7-12(24-2)8-6-11)18(17(23)16(14)22)9-3-4-13(20)21/h5-8,15,22H,3-4,9H2,1-2H3,(H,20,21)
• InChIKey: KVDJNJFVMRWUNC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248351
• PubChem CID: 2889764

理论计算性质

• Acid pKa: 4.0623918
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.78991455
• LogD (pH = 7.4): -3.0218213
• Log P: 0.6740456
• 摩尔折射率: 85.8966 cm^3
• 极化性: 32.78923 Å^3
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 7
• 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