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

• ChemBase编号: 335945
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CC=C)CC=C)c1cc(F)ccc1
• Canonical SMILES: C=CCN(C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F)CC=C
• InChI: InChI=1S/C19H21FN2O3/c1-4-9-22(10-5-2)17(24)13-19(12-16(23)21(3)18(19)25)14-7-6-8-15(20)11-14/h4-8,11H,1-2,9-10,12-13H2,3H3
• InChIKey: SECVYRPFZIQUBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.63418
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8329469
• LogD (pH = 7.4): 1.832947
• Log P: 1.832947
• 摩尔折射率: 92.7724 cm^3
• 极化性: 35.230553 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7