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

• ChemBase编号: 192341
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)O)CCOC)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccc(cc1)O)C(=O)c1ccc(cc1)OC)O
• InChI: InChI=1S/C21H21NO6/c1-27-12-11-22-18(13-3-7-15(23)8-4-13)17(20(25)21(22)26)19(24)14-5-9-16(28-2)10-6-14/h3-10,18,23,25H,11-12H2,1-2H3
• InChIKey: ZRZZTGVXWBHFBJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248251
• PubChem CID: 5734903

理论计算性质

• Acid pKa: 6.731936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7197236
• LogD (pH = 7.4): 0.9896063
• Log P: 1.744461
• 摩尔折射率: 103.648 cm^3
• 极化性: 39.405434 Å^3
• 极化表面积: 96.3 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