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

• ChemBase编号: 192702
• 分子式: C20H21NO7
• 平均质量: 387.38324
• 单一同位素质量: 387.13180202
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCCOC)O)C(=O)c1occc1
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1ccc(c(c1)OC)O)C(=O)c1ccco1)O
• InChI: InChI=1S/C20H21NO7/c1-26-9-4-8-21-17(12-6-7-13(22)15(11-12)27-2)16(19(24)20(21)25)18(23)14-5-3-10-28-14/h3,5-7,10-11,17,22,24H,4,8-9H2,1-2H3
• InChIKey: LQNIKIMHRKNXOO-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-(3-methoxypropyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 4-(furan-2-carbonyl)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164248612
• PubChem CID: 3147617

理论计算性质

• Acid pKa: 6.2345285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7912233
• LogD (pH = 7.4): -0.32884434
• Log P: 0.8646674
• 摩尔折射率: 100.9043 cm^3
• 极化性: 38.185574 Å^3
• 极化表面积: 109.44 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