N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 191726
• 分子式: C23H26N2O6
• 平均质量: 426.46234
• 单一同位素质量: 426.17908656
• SMILES: N1(C(=O)C(CC1=O)N(C(=O)C)CCc1cc(c(cc1)OC)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CC(C1=O)N(C(=O)C)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H26N2O6/c1-15(26)24(12-11-16-5-10-20(30-3)21(13-16)31-4)19-14-22(27)25(23(19)28)17-6-8-18(29-2)9-7-17/h5-10,13,19H,11-12,14H2,1-4H3
• InChIKey: QWCHBKBOFDNPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

登记号

• PubChem SID: 164247636
• PubChem CID: 2882090

理论计算性质

• Acid pKa: 11.619455
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6487654
• LogD (pH = 7.4): 1.6487397
• Log P: 1.6487659
• 摩尔折射率: 113.0491 cm^3
• 极化性: 43.98992 Å^3
• 极化表面积: 85.38 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