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

• ChemBase编号: 191606
• 分子式: C16H17NO5
• 平均质量: 303.30988
• 单一同位素质量: 303.11067265
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)CCCC(=O)O)O)C(=O)C
• Canonical SMILES: OC(=O)CCCN1C(c2ccccc2)C(=C(C1=O)O)C(=O)C
• InChI: InChI=1S/C16H17NO5/c1-10(18)13-14(11-6-3-2-4-7-11)17(16(22)15(13)21)9-5-8-12(19)20/h2-4,6-7,14,21H,5,8-9H2,1H3,(H,19,20)
• InChIKey: BXYLWAMRNSCKHT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247516
• PubChem CID: 4584713

理论计算性质

• Acid pKa: 4.2059884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49140877
• LogD (pH = 7.4): -2.6691294
• Log P: 0.8317169
• 摩尔折射率: 79.4334 cm^3
• 极化性: 30.24226 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 6
• 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