2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 710869
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C16H16N4O3/c1-20(14(21)8-13-15(22)19-16(23)18-13)9-10-4-2-6-12-11(10)5-3-7-17-12/h2-7,13H,8-9H2,1H3,(H2,18,19,22,23)
• InChIKey: GPXMFCOUYFVMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-(2,5-dioxo-4-imidazolidinyl)-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.630426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.018847847
• LogD (pH = 7.4): -0.0034819515
• Log P: -7.30845E-4
• 摩尔折射率: 81.7249 cm^3
• 极化性: 32.733295 Å^3
• 极化表面积: 91.4 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: -0.64
• LOG S: -2.24
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4