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

• ChemBase编号: 517333
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1sc(nc1C)C(C)C
• Canonical SMILES: CC(c1sc(c(n1)C)CNC(=O)CC1NC(=O)NC1=O)C
• InChI: InChI=1S/C13H18N4O3S/c1-6(2)12-15-7(3)9(21-12)5-14-10(18)4-8-11(19)17-13(20)16-8/h6,8H,4-5H2,1-3H3,(H,14,18)(H2,16,17,19,20)
• InChIKey: PYPITIVXWZGKOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.621297
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.093882605
• LogD (pH = 7.4): -0.09545619
• Log P: -0.092872344
• 摩尔折射率: 76.133 cm^3
• 极化性: 29.405067 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: -0.57
• LOG S: -2.29
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5