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

• ChemBase编号: 625264
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4O3S/c21-13(8-11-15(22)20-16(23)19-11)17-7-6-14-18-12(9-24-14)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,17,21)(H2,19,20,22,23)
• InChIKey: YBGGAVWOVWOJQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.626511
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.61991787
• LogD (pH = 7.4): 0.6174447
• Log P: 0.6199861
• 摩尔折射率: 86.9059 cm^3
• 极化性: 34.872093 Å^3
• 极化表面积: 100.19 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: 3
• Log P: 0.36
• LOG S: -2.02
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 6