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

• ChemBase编号: 749689
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)CN1CC(=O)NC1=O)C
• InChI: InChI=1S/C12H16N4O3S/c1-3-8-9(20-7(2)14-8)4-13-10(17)5-16-6-11(18)15-12(16)19/h3-6H2,1-2H3,(H,13,17)(H,15,18,19)
• InChIKey: KSAVYVCCQVCIFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86255085
• LogD (pH = 7.4): -0.8637615
• Log P: -0.8611516
• 摩尔折射率: 72.0105 cm^3
• 极化性: 27.585135 Å^3
• 极化表面积: 91.4 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: 2
• Log P: -0.52
• LOG S: -2.23
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5