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

• ChemBase编号: 718310
• 分子式: C14H14N4O3S2
• 平均质量: 350.41596
• 单一同位素质量: 350.05073233
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C14H14N4O3S2/c1-18(11(19)5-9-12(20)17-14(21)16-9)6-8-7-23-13(15-8)10-3-2-4-22-10/h2-4,7,9H,5-6H2,1H3,(H2,16,17,20,21)
• InChIKey: SFGZFYIACWEOJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.624351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38373914
• LogD (pH = 7.4): 0.3812436
• Log P: 0.38379747
• 摩尔折射率: 94.4813 cm^3
• 极化性: 32.987923 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: 0.12
• LOG S: -3.17
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5