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

• ChemBase编号: 191645
• 分子式: C24H28N2O6
• 平均质量: 440.48892
• 单一同位素质量: 440.19473663
• SMILES: N1(C(=O)C(CC1=O)N(C(=O)CC)CCc1cc(c(cc1)OC)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CC(C1=O)N(C(=O)CC)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H28N2O6/c1-5-22(27)25(13-12-16-6-11-20(31-3)21(14-16)32-4)19-15-23(28)26(24(19)29)17-7-9-18(30-2)10-8-17/h6-11,14,19H,5,12-13,15H2,1-4H3
• InChIKey: VEYCKQZMUKJGTH-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]propanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]propanamide

登记号

• PubChem SID: 164247555
• PubChem CID: 2866800

理论计算性质

• Acid pKa: 11.619165
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3493013
• LogD (pH = 7.4): 2.3492756
• Log P: 2.3493018
• 摩尔折射率: 117.676 cm^3
• 极化性: 45.82502 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9
• 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