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

• ChemBase编号: 864708
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCCc1ncsc1
• Canonical SMILES: O=C(CN1C(=O)NC(C1=O)(C)C)NCCc1ncsc1
• InChI: InChI=1S/C12H16N4O3S/c1-12(2)10(18)16(11(19)15-12)5-9(17)13-4-3-8-6-20-7-14-8/h6-7H,3-5H2,1-2H3,(H,13,17)(H,15,19)
• InChIKey: HQIQXCHZRQMFOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.987182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62883735
• LogD (pH = 7.4): -0.6286617
• Log P: -0.628547
• 摩尔折射率: 71.9517 cm^3
• 极化性: 27.738285 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: -0.99
• LOG S: -1.83
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5