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

• ChemBase编号: 192254
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: C1(=C(C(=O)N(C1c1cc(O)ccc1)CCCOC)O)C(=O)c1oc(cc1)C
• Canonical SMILES: COCCCN1C(c2cccc(c2)O)C(=C(C1=O)O)C(=O)c1ccc(o1)C
• InChI: InChI=1S/C20H21NO6/c1-12-7-8-15(27-12)18(23)16-17(13-5-3-6-14(22)11-13)21(9-4-10-26-2)20(25)19(16)24/h3,5-8,11,17,22,24H,4,9-10H2,1-2H3
• InChIKey: VSMSORMRCLSBKB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248164
• PubChem CID: 3147641

理论计算性质

• Acid pKa: 6.382165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1683744
• LogD (pH = 7.4): 0.16171445
• Log P: 1.2219
• 摩尔折射率: 99.5908 cm^3
• 极化性: 37.395824 Å^3
• 极化表面积: 100.21 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