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

• ChemBase编号: 430131
• 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)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C12H16N4O3S/c1-8-9(20-7-13-8)3-4-15(2)11(18)6-16-5-10(17)14-12(16)19/h7H,3-6H2,1-2H3,(H,14,17,19)
• InChIKey: MTNWJUSEOQAGKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1727755
• LogD (pH = 7.4): -1.1750116
• Log P: -1.1724149
• 摩尔折射率: 72.705 cm^3
• 极化性: 27.661129 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: -1.11
• LOG S: -1.72
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5