N-[2-(4-chlorophenyl)ethyl]-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide

• ChemBase编号: 349759
• 分子式: C24H27ClN2O4
• 平均质量: 442.93518
• 单一同位素质量: 442.16593503
• SMILES: C1(=O)C(CC(=O)N1CCCOC)(CC(=O)NCCc1ccc(Cl)cc1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCCc1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C24H27ClN2O4/c1-31-15-5-14-27-22(29)17-24(23(27)30,19-6-3-2-4-7-19)16-21(28)26-13-12-18-8-10-20(25)11-9-18/h2-4,6-11H,5,12-17H2,1H3,(H,26,28)
• InChIKey: XSMZHGWSEABOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.963321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6342325
• LogD (pH = 7.4): 2.6342325
• Log P: 2.6342325
• 摩尔折射率: 119.4152 cm^3
• 极化性: 46.35227 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.42
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9