N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-phenoxyacetamide

• ChemBase编号: 750940
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1ccccc1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccc(cc1)F)COc1ccccc1
• InChI: InChI=1S/C20H21FN2O3/c21-16-8-6-15(7-9-16)10-11-23-13-17(12-20(23)25)22-19(24)14-26-18-4-2-1-3-5-18/h1-9,17H,10-14H2,(H,22,24)
• InChIKey: LVWDMDWAISQTPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-phenoxyacetamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-phenoxyacetamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.400673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1097753
• LogD (pH = 7.4): 2.1097748
• Log P: 2.1097753
• 摩尔折射率: 95.0095 cm^3
• 极化性: 36.698135 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7