2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 462796
• 分子式: C23H23FN2O5
• 平均质量: 426.4375232
• 单一同位素质量: 426.15910007
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1occc1)CC#C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccco1)CC#C)c1ccccc1F
• InChI: InChI=1S/C23H23FN2O5/c1-3-10-25(16-17-7-6-12-31-17)20(27)14-23(18-8-4-5-9-19(18)24)15-21(28)26(22(23)29)11-13-30-2/h1,4-9,12H,10-11,13-16H2,2H3
• InChIKey: KJVHEIQGAAAKNM-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-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)acetamide
• 别名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2-furylmethyl)-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 18.49331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3362747
• LogD (pH = 7.4): 1.3362747
• Log P: 1.3362747
• 摩尔折射率: 110.0742 cm^3
• 极化性: 41.838104 Å^3
• 极化表面积: 80.06 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: 0
• Log P: 2.33
• LOG S: -3.35
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 9