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

• ChemBase编号: 516492
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1nc(sc1)C(C)C)C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C15H22N4O3S/c1-9(2)13-16-10(8-23-13)7-17(3)12(20)6-11-14(21)19(5)15(22)18(11)4/h8-9,11H,6-7H2,1-5H3
• InChIKey: BNOXBQWUMZHOQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1803665
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39522368
• LogD (pH = 7.4): 0.3958106
• Log P: 0.39581814
• 摩尔折射率: 85.9253 cm^3
• 极化性: 33.129406 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 0.48
• LOG S: -2.08
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5