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

• ChemBase编号: 197110
• 分子式: C28H25NO5
• 平均质量: 455.5018
• 单一同位素质量: 455.17327291
• SMILES: C1(=C(C(=O)N(C1c1cc(O)ccc1)CCc1ccccc1)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)C1=C(O)C(=O)N(C1c1cccc(c1)O)CCc1ccccc1
• InChI: InChI=1S/C28H25NO5/c1-17-14-21-15-20(10-11-23(21)34-17)26(31)24-25(19-8-5-9-22(30)16-19)29(28(33)27(24)32)13-12-18-6-3-2-4-7-18/h2-11,15-17,25,30,32H,12-14H2,1H3
• InChIKey: WFPOJSMOTTYAQH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253020
• PubChem CID: 5852545

理论计算性质

• Acid pKa: 6.8831325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.243424
• LogD (pH = 7.4): 3.6260004
• Log P: 4.2610345
• 摩尔折射率: 129.7005 cm^3
• 极化性: 49.308163 Å^3
• 极化表面积: 87.07 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