2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(propan-2-yl)acetamide

• ChemBase编号: 395470
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(C(C)C)C)c1c(Cl)cccc1
• Canonical SMILES: CC(N(C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl)C)C
• InChI: InChI=1S/C17H21ClN2O3/c1-11(2)19(3)14(21)9-17(10-15(22)20(4)16(17)23)12-7-5-6-8-13(12)18/h5-8,11H,9-10H2,1-4H3
• InChIKey: QUMXFKIFSPGVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-isopropyl-N-methylacetamide
• 别名: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.58943
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6051731
• LogD (pH = 7.4): 1.6051731
• Log P: 1.6051731
• 摩尔折射率: 88.2028 cm^3
• 极化性: 34.252205 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.14
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3