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

• ChemBase编号: 326701
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC(C)C)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CC(C)C)C)c1ccccc1F
• InChI: InChI=1S/C20H27FN2O4/c1-14(2)13-22(3)17(24)11-20(15-7-5-6-8-16(15)21)12-18(25)23(19(20)26)9-10-27-4/h5-8,14H,9-13H2,1-4H3
• InChIKey: UJIVWHLXGAGVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(2-methylpropyl)acetamide
• 别名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-isobutyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.493341
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5677749
• LogD (pH = 7.4): 1.5677751
• Log P: 1.5677751
• 摩尔折射率: 99.2347 cm^3
• 极化性: 38.283123 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.17
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6