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

• ChemBase编号: 417666
• 分子式: C24H27FN2O4
• 平均质量: 426.4805832
• 单一同位素质量: 426.19548557
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CCc1ccccc1)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CCc1ccccc1)C)c1ccccc1F
• InChI: InChI=1S/C24H27FN2O4/c1-26(13-12-18-8-4-3-5-9-18)21(28)16-24(19-10-6-7-11-20(19)25)17-22(29)27(23(24)30)14-15-31-2/h3-11H,12-17H2,1-2H3
• InChIKey: KNHAIZCTWUKRFN-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-phenylethyl)acetamide
• IUPAC传统名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(2-phenylethyl)acetamide

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): 2.3366063
• LogD (pH = 7.4): 2.3366063
• Log P: 2.3366063
• 摩尔折射率: 114.8581 cm^3
• 极化性: 44.155216 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.93
• LOG S: -4.58
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8