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

• ChemBase编号: 768005
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC=C)CCc1ccc(F)cc1
• Canonical SMILES: C=CCCC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O2/c1-2-3-4-16(21)19-15-11-17(22)20(12-15)10-9-13-5-7-14(18)8-6-13/h2,5-8,15H,1,3-4,9-12H2,(H,19,21)
• InChIKey: WCCLJJSWMKKAMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.200068
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8785567
• LogD (pH = 7.4): 1.8785568
• Log P: 1.8785568
• 摩尔折射率: 82.9204 cm^3
• 极化性: 31.703043 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.14
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7