2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N,N-diethylacetamide

• ChemBase编号: 399810
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CC)CC)c1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1Cl)CC
• InChI: InChI=1S/C20H28ClN3O3/c1-5-23(6-2)17(25)13-20(15-9-7-8-10-16(15)21)14-18(26)24(19(20)27)12-11-22(3)4/h7-10H,5-6,11-14H2,1-4H3
• InChIKey: OMSMOXIJVRYASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N,N-diethylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N,N-diethylacetamide
• 别名: 2-{3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxo-3-pyrrolidinyl}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 18.548922
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3313236
• LogD (pH = 7.4): 0.4155325
• Log P: 1.5640506
• 摩尔折射率: 106.5517 cm^3
• 极化性: 41.285507 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.27
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5