2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 427521
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4O3S/c21-13(9-20-15(22)8-18-16(20)23)17-7-6-14-19-12(10-24-14)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,17,21)(H,18,23)
• InChIKey: HNRUJDDLTFUBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.657607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3946567
• LogD (pH = 7.4): 0.39466897
• Log P: 0.39469314
• 摩尔折射率: 87.3579 cm^3
• 极化性: 34.872093 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.17
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6