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

• ChemBase编号: 861431
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1nc(cs1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4O3S/c1-19(15(22)9-20-14(21)7-17-16(20)23)8-13-18-12(10-24-13)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,17,23)
• InChIKey: GXSUJJZRIQSKEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.808163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38133806
• LogD (pH = 7.4): 0.38133946
• Log P: 0.38135645
• 摩尔折射率: 87.5552 cm^3
• 极化性: 34.87236 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: 0.97
• LOG S: -2.54
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5