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

• ChemBase编号: 501638
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C13H18N4O3S/c1-8(2)12-15-9(7-21-12)5-16(3)11(19)6-17-10(18)4-14-13(17)20/h7-8H,4-6H2,1-3H3,(H,14,20)
• InChIKey: DRJJKXIIFQFDQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.49675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27742183
• LogD (pH = 7.4): -0.2768688
• Log P: -0.27682692
• 摩尔折射率: 76.5839 cm^3
• 极化性: 29.481876 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.47
• LOG S: -2.37
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5