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

• ChemBase编号: 192024
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: C1(=C(C(=O)N(C1c1cc(O)ccc1)CCCOC)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1cccc(c1)O)C(=O)c1ccc(cc1)OC)O
• InChI: InChI=1S/C22H23NO6/c1-28-12-4-11-23-19(15-5-3-6-16(24)13-15)18(21(26)22(23)27)20(25)14-7-9-17(29-2)10-8-14/h3,5-10,13,19,24,26H,4,11-12H2,1-2H3
• InChIKey: OSHPEMJSOKTEDK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247934
• PubChem CID: 5768008

理论计算性质

• Acid pKa: 6.787508
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7825786
• LogD (pH = 7.4): 1.094199
• Log P: 1.8044208
• 摩尔折射率: 108.5134 cm^3
• 极化性: 41.240913 Å^3
• 极化表面积: 96.3 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