2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 363105
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(=O)C(CC(=O)N1CCCOC)(CC(=O)NCC(=C)C)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCC(=C)C)c1ccccc1
• InChI: InChI=1S/C20H26N2O4/c1-15(2)14-21-17(23)12-20(16-8-5-4-6-9-16)13-18(24)22(19(20)25)10-7-11-26-3/h4-6,8-9H,1,7,10-14H2,2-3H3,(H,21,23)
• InChIKey: BITSDELGBLYOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.462267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9916647
• LogD (pH = 7.4): 0.9916647
• Log P: 0.9916647
• 摩尔折射率: 98.6875 cm^3
• 极化性: 38.329693 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.63
• LOG S: -4.59
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8