2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 343606
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N(CC2NC(=O)CC2)C(C)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1cc(=O)[nH]c2c1cccc2)C(C)C
• InChI: InChI=1S/C18H21N3O3/c1-11(2)21(10-12-7-8-16(22)19-12)18(24)14-9-17(23)20-15-6-4-3-5-13(14)15/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: GPVWBCXFFXENIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]-1H-quinoline-4-carboxamide
• 别名: N-isopropyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.311073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8106539
• LogD (pH = 7.4): 0.81065434
• Log P: 0.8106549
• 摩尔折射率: 92.0205 cm^3
• 极化性: 34.42191 Å^3
• 极化表面积: 78.51 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: 2
• Log P: -0.73
• LOG S: -2.27
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4