2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide

• ChemBase编号: 841214
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCOc1c2ncccc2ccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C16H16N4O4/c21-13(10-20-14(22)9-19-16(20)23)17-7-8-24-12-5-1-3-11-4-2-6-18-15(11)12/h1-6H,7-10H2,(H,17,21)(H,19,23)
• InChIKey: JOBZLHMYMWMAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[2-(8-quinolinyloxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.790963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5310846
• LogD (pH = 7.4): -0.5301529
• Log P: -0.53012335
• 摩尔折射率: 83.2198 cm^3
• 极化性: 33.44024 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: -0.79
• LOG S: -2.23
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6