3-hydroxy-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 199176
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)CCOC)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccc(cc1)OC)C(=O)c1ccc2c(c1)CC(O2)C)O
• InChI: InChI=1S/C24H25NO6/c1-14-12-17-13-16(6-9-19(17)31-14)22(26)20-21(15-4-7-18(30-3)8-5-15)25(10-11-29-2)24(28)23(20)27/h4-9,13-14,21,27H,10-12H2,1-3H3
• InChIKey: QCXYCSSZYNPRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164255086
• PubChem CID: 5854290

理论计算性质

• Acid pKa: 6.800071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3255887
• LogD (pH = 7.4): 1.6500616
• Log P: 2.3468187
• 摩尔折射率: 115.8587 cm^3
• 极化性: 44.185307 Å^3
• 极化表面积: 85.3 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