N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}quinoline-8-carboxamide

• ChemBase编号: 450993
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(F)cc2)c2ncccc2ccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C22H20FN3O2/c23-17-8-6-15(7-9-17)10-12-26-14-18(13-20(26)27)25-22(28)19-5-1-3-16-4-2-11-24-21(16)19/h1-9,11,18H,10,12-14H2,(H,25,28)
• InChIKey: ARTNSXDGCQMDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}quinoline-8-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}quinoline-8-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}quinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.83377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6034205
• LogD (pH = 7.4): 2.6046846
• Log P: 2.6047008
• 摩尔折射率: 103.6392 cm^3
• 极化性: 40.54944 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.8
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5