5-(3,4-dimethoxyphenyl)-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: 197132
• 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)OC)OC)CCc1ccccc1)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCc2ccccc2)C(=O)C(=C1C(=O)c1ccc2c(c1)CC(O2)C)O
• InChI: InChI=1S/C30H29NO6/c1-18-15-22-16-21(10-11-23(22)37-18)28(32)26-27(20-9-12-24(35-2)25(17-20)36-3)31(30(34)29(26)33)14-13-19-7-5-4-6-8-19/h4-12,16-18,27,33H,13-15H2,1-3H3
• InChIKey: QKECUFQLTFHGGC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253042
• PubChem CID: 5927091

理论计算性质

• Acid pKa: 6.83817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2297707
• LogD (pH = 7.4): 3.5826335
• Log P: 4.249257
• 摩尔折射率: 140.646 cm^3
• 极化性: 53.74337 Å^3
• 极化表面积: 85.3 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