4-(furan-2-carbonyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 191477
• 分子式: C18H17NO6
• 平均质量: 343.33068
• 单一同位素质量: 343.10558727
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)O)CCOC)O)C(=O)c1occc1
• Canonical SMILES: COCCN1C(c2ccc(cc2)O)C(=C(C1=O)O)C(=O)c1ccco1
• InChI: InChI=1S/C18H17NO6/c1-24-10-8-19-15(11-4-6-12(20)7-5-11)14(17(22)18(19)23)16(21)13-3-2-9-25-13/h2-7,9,15,20,22H,8,10H2,1H3
• InChIKey: KRLLOCBYYQXZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-carbonyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 4-(furan-2-carbonyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164247387
• PubChem CID: 2917479

理论计算性质

• Acid pKa: 6.2329693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88869464
• LogD (pH = 7.4): -0.23467825
• Log P: 0.962379
• 摩尔折射率: 89.5757 cm^3
• 极化性: 33.807594 Å^3
• 极化表面积: 100.21 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