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

• ChemBase编号: 196482
• 分子式: C30H29NO6
• 平均质量: 499.55436
• 单一同位素质量: 499.19948765
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OCC)CCc1ccccc1)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CCOc1cc(ccc1O)C1N(CCc2ccccc2)C(=O)C(=C1C(=O)c1ccc2c(c1)CC(O2)C)O
• InChI: InChI=1S/C30H29NO6/c1-3-36-25-17-20(9-11-23(25)32)27-26(28(33)21-10-12-24-22(16-21)15-18(2)37-24)29(34)30(35)31(27)14-13-19-7-5-4-6-8-19/h4-12,16-18,27,32,34H,3,13-15H2,1-2H3
• InChIKey: OXIAWAIBRABKKT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252392
• PubChem CID: 5913310

理论计算性质

• Acid pKa: 6.8405557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.4407883
• LogD (pH = 7.4): 3.7943802
• Log P: 4.460171
• 摩尔折射率: 140.9123 cm^3
• 极化性: 53.671886 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