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

• ChemBase编号: 191476
• 分子式: C24H27NO7
• 平均质量: 441.47368
• 单一同位素质量: 441.17875221
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCCOC)O)C(=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1ccc(c(c1)OC)O)C(=O)c1ccc(cc1C)OC)O
• InChI: InChI=1S/C24H27NO7/c1-14-12-16(31-3)7-8-17(14)22(27)20-21(15-6-9-18(26)19(13-15)32-4)25(10-5-11-30-2)24(29)23(20)28/h6-9,12-13,21,26,28H,5,10-11H2,1-4H3
• InChIKey: QQYZQMKUFKRPQC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247386
• PubChem CID: 5768052

理论计算性质

• Acid pKa: 6.765556
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1372273
• LogD (pH = 7.4): 1.4346107
• Log P: 2.1601708
• 摩尔折射率: 120.0178 cm^3
• 极化性: 45.54021 Å^3
• 极化表面积: 105.53 Å^2
• 可自由旋转的化学键: 9
• 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