2-(2,5-dioxoimidazolidin-4-yl)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}acetamide

• ChemBase编号: 642788
• 分子式: C15H13FN4O3S
• 平均质量: 348.3521232
• 单一同位素质量: 348.06923952
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C15H13FN4O3S/c16-9-3-1-8(2-4-9)11-7-24-13(18-11)6-17-12(21)5-10-14(22)20-15(23)19-10/h1-4,7,10H,5-6H2,(H,17,21)(H2,19,20,22,23)
• InChIKey: FLOAAIDHCFBZPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.621434
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.52562433
• LogD (pH = 7.4): 0.52310455
• Log P: 0.5256753
• 摩尔折射率: 82.4229 cm^3
• 极化性: 32.781 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.16
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5