(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,5-dione

• ChemBase编号: 225059
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: N1(C(=O)/C(=C\c2c3c([nH]c2)ccc(c3)OC)/CC1=O)CCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)/C=C\1/CC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H20N2O3/c1-27-18-7-8-20-19(13-18)17(14-23-20)11-16-12-21(25)24(22(16)26)10-9-15-5-3-2-4-6-15/h2-8,11,13-14,23H,9-10,12H2,1H3/b16-11-
• InChIKey: QAOGESVIJUVWDN-WJDWOHSUSA-N

名称和登记号

名称

• IUPAC标准名: (3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,5-dione
• IUPAC传统名: (3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164280969
• PubChem CID: 52905661

理论计算性质

• Acid pKa: 16.326689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.238876
• LogD (pH = 7.4): 3.238876
• Log P: 3.238876
• 摩尔折射率: 104.2418 cm^3
• 极化性: 40.929817 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5
• 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