(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-4-ylmethylidene)pyrrolidine-2,5-dione

• ChemBase编号: 225114
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: N1(C(=O)/C(=C/c2c3c([nH]cc3)ccc2)/CC1=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C(=O)C/C(=C\c2cccc3c2cc[nH]3)/C1=O
• InChI: InChI=1S/C22H20N2O4/c1-27-19-7-6-14(10-20(19)28-2)13-24-21(25)12-16(22(24)26)11-15-4-3-5-18-17(15)8-9-23-18/h3-11,23H,12-13H2,1-2H3/b16-11+
• InChIKey: SLBBPMGCNHKWFI-LFIBNONCSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-4-ylmethylidene)pyrrolidine-2,5-dione
• IUPAC传统名: (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-4-ylmethylidene)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164281024
• PubChem CID: 56723683

理论计算性质

• Acid pKa: 16.347677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7925436
• LogD (pH = 7.4): 2.7925436
• Log P: 2.7925436
• 摩尔折射率: 105.95 cm^3
• 极化性: 41.589752 Å^3
• 极化表面积: 71.63 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