3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}propanamide

• ChemBase编号: 606745
• 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)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H20N4O4/c1-11-5-6-12-3-2-4-14(16(12)20-11)26-10-9-19-15(23)8-7-13-17(24)22-18(25)21-13/h2-6,13H,7-10H2,1H3,(H,19,23)(H2,21,22,24,25)
• InChIKey: PEHVOZYFOMHJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.636028
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.11126759
• LogD (pH = 7.4): 0.11266559
• Log P: 0.11520095
• 摩尔折射率: 92.1143 cm^3
• 极化性: 37.034576 Å^3
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.83
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 7