2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

• ChemBase编号: 341196
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C16H18N4O4/c1-19-12-5-3-2-4-11(12)10(6-14(19)22)7-17-13(21)9-20-15(23)8-18-16(20)24/h2-5,10H,6-9H2,1H3,(H,17,21)(H,18,24)
• InChIKey: ADQVRGKIVDAEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.781733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5042716
• LogD (pH = 7.4): -1.5042893
• Log P: -1.5042714
• 摩尔折射率: 84.1871 cm^3
• 极化性: 32.20741 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.07
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4