3-(2,5-dioxoimidazolidin-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide

• ChemBase编号: 788731
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCC1NC(=O)NC1=O)C
• InChI: InChI=1S/C18H20N4O4/c1-22(15(23)8-6-13-17(24)21-18(25)20-13)10-11-5-7-14(26-2)16-12(11)4-3-9-19-16/h3-5,7,9,13H,6,8,10H2,1-2H3,(H2,20,21,24,25)
• InChIKey: GJMNOYUWXJJXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(8-methoxy-5-quinolinyl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.6373005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12979239
• LogD (pH = 7.4): 0.12777485
• Log P: 0.1302591
• 摩尔折射率: 92.9431 cm^3
• 极化性: 37.107697 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.5
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6