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

• ChemBase编号: 199392
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: C1(=C(C(=O)N(C1c1cc(O)ccc1)CCOC)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCN1C(c2cccc(c2)O)C(=C(C1=O)O)C(=O)c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C23H23NO6/c1-13-10-16-11-15(6-7-18(16)30-13)21(26)19-20(14-4-3-5-17(25)12-14)24(8-9-29-2)23(28)22(19)27/h3-7,11-13,20,25,27H,8-10H2,1-2H3
• InChIKey: PPRXGTSIFQMIAG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255302
• PubChem CID: 5937618

理论计算性质

• Acid pKa: 6.7617955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1777873
• LogD (pH = 7.4): 1.4699105
• Log P: 2.2009246
• 摩尔折射率: 111.3764 cm^3
• 极化性: 42.27931 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 6
• 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