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

• ChemBase编号: 218567
• 分子式: C18H17NO7
• 平均质量: 359.33008
• 单一同位素质量: 359.10050189
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCO)O)C(=O)c1occc1
• Canonical SMILES: OCCN1C(c2ccc(c(c2)OC)O)C(=C(C1=O)O)C(=O)c1ccco1
• InChI: InChI=1S/C18H17NO7/c1-25-13-9-10(4-5-11(13)21)15-14(16(22)12-3-2-8-26-12)17(23)18(24)19(15)6-7-20/h2-5,8-9,15,20-21,23H,6-7H2,1H3
• InChIKey: LLJCBVOTVUBGNK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274477
• PubChem CID: 16408524

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 6.1067224
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.06562164
• LogD (pH = 7.4): -1.1519736
• Log P: 0.16158119
• 摩尔折射率: 91.2877 cm^3
• 极化性: 34.462708 Å^3
• 极化表面积: 120.44 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds