2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 405773
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CC=C)CC=C)c1c(Cl)cccc1
• Canonical SMILES: C=CCN(C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1Cl)CC=C
• InChI: InChI=1S/C22H28ClN3O3/c1-5-11-25(12-6-2)19(27)15-22(17-9-7-8-10-18(17)23)16-20(28)26(21(22)29)14-13-24(3)4/h5-10H,1-2,11-16H2,3-4H3
• InChIKey: YCXQNPIRAPIJOA-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-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-{3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxo-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 18.548908
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58244
• LogD (pH = 7.4): 1.1644162
• Log P: 2.3129344
• 摩尔折射率: 115.3799 cm^3
• 极化性: 44.47085 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 3.28
• LOG S: -2.61
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 9