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

• ChemBase编号: 355146
• 分子式: C19H25FN2O5
• 平均质量: 380.4106032
• 单一同位素质量: 380.17475013
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CCO)CC)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CCO)CC)c1ccccc1F
• InChI: InChI=1S/C19H25FN2O5/c1-3-21(8-10-23)16(24)12-19(14-6-4-5-7-15(14)20)13-17(25)22(18(19)26)9-11-27-2/h4-7,23H,3,8-13H2,1-2H3
• InChIKey: RCHPJQSGCYUYJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.009822226
• LogD (pH = 7.4): -0.009822158
• Log P: -0.009822154
• 摩尔折射率: 96.5314 cm^3
• 极化性: 37.121876 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.76
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7