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

• ChemBase编号: 554823
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1NC(=O)NC1=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4O3S/c1-20(13(21)7-12-14(22)19-16(23)18-12)8-11-9-24-15(17-11)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H2,18,19,22,23)
• InChIKey: OFIDYEKMNAZXEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.625219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6065094
• LogD (pH = 7.4): 0.6040996
• Log P: 0.6066494
• 摩尔折射率: 97.5914 cm^3
• 极化性: 34.223564 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: 0.52
• LOG S: -2.15
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5