3-[(3-methoxyphenyl)methyl]-1-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2,5-dione

• ChemBase编号: 189785
• 分子式: C22H19NO5
• 平均质量: 377.38996
• 单一同位素质量: 377.12632271
• SMILES: N1(C(=O)CC(C1=O)Cc1cc(OC)ccc1)c1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: COc1cccc(c1)CC1CC(=O)N(C1=O)c1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H19NO5/c1-13-8-21(25)28-19-12-16(6-7-18(13)19)23-20(24)11-15(22(23)26)9-14-4-3-5-17(10-14)27-2/h3-8,10,12,15H,9,11H2,1-2H3
• InChIKey: SXZFSVZQAKMZGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-1-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164245695
• PubChem CID: 2941112

理论计算性质

• Acid pKa: 16.736937
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.961359
• LogD (pH = 7.4): 2.961359
• Log P: 2.961359
• 摩尔折射率: 102.462 cm^3
• 极化性: 39.40421 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4
• 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