8-chloro-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]quinoline-2-carboxamide

• ChemBase编号: 322562
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(C(=O)CC(NC(=O)c2nc3c(Cl)cccc3cc2)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H22ClN3O2/c1-19(2,3)11-23-10-13(9-16(23)24)21-18(25)15-8-7-12-5-4-6-14(20)17(12)22-15/h4-8,13H,9-11H2,1-3H3,(H,21,25)
• InChIKey: NVESVUIBOXXODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]quinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]quinoline-2-carboxamide
• 别名: 8-chloro-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.039938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0610633
• LogD (pH = 7.4): 3.0610635
• Log P: 3.0610635
• 摩尔折射率: 96.6303 cm^3
• 极化性: 38.72295 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: 2.37
• LOG S: -3.85
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4