2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide

• ChemBase编号: 389891
• 分子式: C17H21FN2O4
• 平均质量: 336.3580432
• 单一同位素质量: 336.14853538
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CCOC)C)c1cc(F)ccc1
• Canonical SMILES: COCCN(C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F)C
• InChI: InChI=1S/C17H21FN2O4/c1-19(7-8-24-3)14(21)10-17(11-15(22)20(2)16(17)23)12-5-4-6-13(18)9-12/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: OBANKOUVSKPWMQ-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-(2-methoxyethyl)-N-methylacetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide
• 别名: 2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-(2-methoxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.6342
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32347187
• LogD (pH = 7.4): 0.3234719
• Log P: 0.3234719
• 摩尔折射率: 85.4905 cm^3
• 极化性: 32.79768 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.27
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5