2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 751606
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)Cc1cccc2c1cccn2
• InChI: InChI=1S/C16H16N4O3/c1-19(15(22)10-20-14(21)8-18-16(20)23)9-11-4-2-6-13-12(11)5-3-7-17-13/h2-7H,8-10H2,1H3,(H,18,23)
• InChIKey: OXXMEPHKEVOVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.0806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24410899
• LogD (pH = 7.4): -0.22626565
• Log P: -0.22602381
• 摩尔折射率: 82.1769 cm^3
• 极化性: 32.733295 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.37
• LOG S: -2.47
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4