3-hydroxy-1-(2-methoxyethyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 199496
• 分子式: C26H29NO5
• 平均质量: 435.51216
• 单一同位素质量: 435.20457303
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)C(C)C)CCOC)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccc(cc1)C(C)C)C(=O)c1ccc2c(c1)CC(O2)C)O
• InChI: InChI=1S/C26H29NO5/c1-15(2)17-5-7-18(8-6-17)23-22(25(29)26(30)27(23)11-12-31-4)24(28)19-9-10-21-20(14-19)13-16(3)32-21/h5-10,14-16,23,29H,11-13H2,1-4H3
• InChIKey: BJRIOQOUSUEXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 3-hydroxy-5-(4-isopropylphenyl)-1-(2-methoxyethyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164255406
• PubChem CID: 5960069

理论计算性质

• Acid pKa: 7.0134487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7363873
• LogD (pH = 7.4): 3.2138467
• Log P: 3.749499
• 摩尔折射率: 123.5863 cm^3
• 极化性: 47.093433 Å^3
• 极化表面积: 76.07 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