2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 421328
• 分子式: C21H27ClN2O4
• 平均质量: 406.90308
• 单一同位素质量: 406.16593503
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC(=C)C)CC)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CC(=C)C)CC)c1ccccc1Cl
• InChI: InChI=1S/C21H27ClN2O4/c1-5-23(14-15(2)3)18(25)12-21(16-8-6-7-9-17(16)22)13-19(26)24(20(21)27)10-11-28-4/h6-9H,2,5,10-14H2,1,3-4H3
• InChIKey: CCIYUEXUBQDLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.540237
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1162333
• LogD (pH = 7.4): 2.1162336
• Log P: 2.1162336
• 摩尔折射率: 108.2722 cm^3
• 极化性: 42.06313 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.85
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7