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

• ChemBase编号: 408012
• 分子式: C22H27ClN2O4
• 平均质量: 418.91378
• 单一同位素质量: 418.16593503
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CC=C)CC=C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CC=C)CC=C)c1ccccc1Cl
• InChI: InChI=1S/C22H27ClN2O4/c1-4-11-24(12-5-2)19(26)15-22(17-9-6-7-10-18(17)23)16-20(27)25(21(22)28)13-8-14-29-3/h4-7,9-10H,1-2,8,11-16H2,3H3
• InChIKey: VWVBORPUMVZQAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.55908
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3072739
• LogD (pH = 7.4): 2.307274
• Log P: 2.307274
• 摩尔折射率: 113.2697 cm^3
• 极化性: 43.65291 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 11
• 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: -3.77
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 10