(3E)-1-(2-phenylethyl)-3-[(2,3,4-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

• ChemBase编号: 225158
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: N1(C(=O)/C(=C/c2c(c(c(cc2)OC)OC)OC)/CC1=O)CCc1ccccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\CC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H23NO5/c1-26-18-10-9-16(20(27-2)21(18)28-3)13-17-14-19(24)23(22(17)25)12-11-15-7-5-4-6-8-15/h4-10,13H,11-12,14H2,1-3H3/b17-13+
• InChIKey: TZDYPCQBMOKWDP-GHRIWEEISA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-(2-phenylethyl)-3-[(2,3,4-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
• IUPAC传统名: (3E)-1-(2-phenylethyl)-3-[(2,3,4-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

登记号

• PubChem SID: 164281068
• PubChem CID: 56723719

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8247716
• LogD (pH = 7.4): 2.8247716
• Log P: 2.8247716
• 摩尔折射率: 106.0817 cm^3
• 极化性: 40.75721 Å^3
• 极化表面积: 65.07 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