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

• ChemBase编号: 621226
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: N1(C(=O)CC(NC(=O)c2nc3c(cc2)cccc3)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H18FN3O2/c22-16-6-3-4-14(10-16)12-25-13-17(11-20(25)26)23-21(27)19-9-8-15-5-1-2-7-18(15)24-19/h1-10,17H,11-13H2,(H,23,27)
• InChIKey: USNJXRDYAFBTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}quinoline-2-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}quinoline-2-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.086468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7018855
• LogD (pH = 7.4): 2.7018898
• Log P: 2.70189
• 摩尔折射率: 98.5122 cm^3
• 极化性: 38.709587 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.54
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4