3-hydroxy-5-(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: 195269
• 分子式: C29H27NO5
• 平均质量: 469.52838
• 单一同位素质量: 469.18892297
• SMILES: C1(=C(C(=O)N(C1c1cc(OC)ccc1)CCc1ccccc1)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2ccccc2)C(=O)C(=C1C(=O)c1ccc2c(c1)CC(O2)C)O
• InChI: InChI=1S/C29H27NO5/c1-18-15-22-16-21(11-12-24(22)35-18)27(31)25-26(20-9-6-10-23(17-20)34-2)30(29(33)28(25)32)14-13-19-7-4-3-5-8-19/h3-12,16-18,26,32H,13-15H2,1-2H3
• InChIKey: KXXAUTXXRHBAEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251179
• PubChem CID: 5904621

理论计算性质

• Acid pKa: 6.9146657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.39053
• LogD (pH = 7.4): 3.7990851
• Log P: 4.4069285
• 摩尔折射率: 134.1828 cm^3
• 极化性: 51.22128 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