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

• ChemBase编号: 196780
• 分子式: C29H27NO6
• 平均质量: 485.52778
• 单一同位素质量: 485.18383759
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCc1ccccc1)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COc1cc(ccc1O)C1N(CCc2ccccc2)C(=O)C(=C1C(=O)c1ccc2c(c1)CC(O2)C)O
• InChI: InChI=1S/C29H27NO6/c1-17-14-21-15-20(9-11-23(21)36-17)27(32)25-26(19-8-10-22(31)24(16-19)35-2)30(29(34)28(25)33)13-12-18-6-4-3-5-7-18/h3-11,15-17,26,31,33H,12-14H2,1-2H3
• InChIKey: NLMXJSSXCHRBKO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252690
• PubChem CID: 5827737

理论计算性质

• Acid pKa: 6.80732
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.082475
• LogD (pH = 7.4): 3.4113595
• Log P: 4.103363
• 摩尔折射率: 136.1637 cm^3
• 极化性: 51.83223 Å^3
• 极化表面积: 96.3 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