1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(7-methoxy-1-benzofuran-2-carbonyl)-5-(3-methoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 202167
• 分子式: C25H26N2O6
• 平均质量: 450.48374
• 单一同位素质量: 450.17908656
• SMILES: C1(=C(C(=O)N(C1c1cc(OC)ccc1)CCN(C)C)O)C(=O)c1oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc(c1)C1N(CCN(C)C)C(=O)C(=C1C(=O)c1cc2c(o1)c(OC)ccc2)O
• InChI: InChI=1S/C25H26N2O6/c1-26(2)11-12-27-21(15-7-5-9-17(13-15)31-3)20(23(29)25(27)30)22(28)19-14-16-8-6-10-18(32-4)24(16)33-19/h5-10,13-14,21,29H,11-12H2,1-4H3
• InChIKey: ZSVJTIJCBLFMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(7-methoxy-1-benzofuran-2-carbonyl)-5-(3-methoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(7-methoxy-1-benzofuran-2-carbonyl)-5-(3-methoxyphenyl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164258077
• PubChem CID: 4018064

理论计算性质

• Acid pKa: 6.5451536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2295171
• LogD (pH = 7.4): 0.6416487
• Log P: 0.6509951
• 摩尔折射率: 123.8245 cm^3
• 极化性: 48.358093 Å^3
• 极化表面积: 92.45 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