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

• ChemBase编号: 601779
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: C1(=O)NC(=O)C(N1CC(=O)NCCc1nc(c(s1)C)C)(C)C
• Canonical SMILES: O=C(CN1C(=O)NC(=O)C1(C)C)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H20N4O3S/c1-8-9(2)22-11(16-8)5-6-15-10(19)7-18-13(21)17-12(20)14(18,3)4/h5-7H2,1-4H3,(H,15,19)(H,17,20,21)
• InChIKey: BQWIARWTLCOYCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.144615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1391994
• LogD (pH = 7.4): 0.1395915
• Log P: 0.14037855
• 摩尔折射率: 81.4487 cm^3
• 极化性: 31.228943 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: 0.86
• LOG S: -2.3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5