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

• ChemBase编号: 387751
• 分子式: C21H18ClN3O2
• 平均质量: 379.83952
• 单一同位素质量: 379.10875451
• SMILES: N1(C(=O)CC(NC(=O)c2cc3c(nc2)cccc3)C1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)NC1CN(C(=O)C1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H18ClN3O2/c22-18-7-3-1-6-15(18)12-25-13-17(10-20(25)26)24-21(27)16-9-14-5-2-4-8-19(14)23-11-16/h1-9,11,17H,10,12-13H2,(H,24,27)
• InChIKey: AQWCAZLZNQNPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}quinoline-3-carboxamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}quinoline-3-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxopyrrolidin-3-yl]quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.336635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7760022
• LogD (pH = 7.4): 2.777365
• Log P: 2.7773824
• 摩尔折射率: 103.4726 cm^3
• 极化性: 40.919357 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: 2.67
• LOG S: -4.25
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4