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

• ChemBase编号: 192227
• 分子式: C23H27NO8
• 平均质量: 445.46238
• 单一同位素质量: 445.17366683
• SMILES: C1(=C(C(=O)N(C1c1cc(c(c(c1)OC)OC)OC)CCCOC)O)C(=O)c1oc(cc1)C
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1cc(OC)c(c(c1)OC)OC)C(=O)c1ccc(o1)C)O
• InChI: InChI=1S/C23H27NO8/c1-13-7-8-15(32-13)20(25)18-19(24(9-6-10-28-2)23(27)21(18)26)14-11-16(29-3)22(31-5)17(12-14)30-4/h7-8,11-12,19,26H,6,9-10H2,1-5H3
• InChIKey: UPRYRKUHEYLXGP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248137
• PubChem CID: 3147644

理论计算性质

• Acid pKa: 6.294766
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9878498
• LogD (pH = 7.4): -0.08397331
• Log P: 1.0524515
• 摩尔折射率: 116.9995 cm^3
• 极化性: 44.388935 Å^3
• 极化表面积: 107.67 Å^2
• 可自由旋转的化学键: 10
• 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