2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(4-methanesulfonylphenyl)propyl]acetamide

• ChemBase编号: 465927
• 分子式: C15H19N3O5S
• 平均质量: 353.39346
• 单一同位素质量: 353.10454172
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H19N3O5S/c1-3-12(10-4-6-11(7-5-10)24(2,22)23)17-13(19)9-18-14(20)8-16-15(18)21/h4-7,12H,3,8-9H2,1-2H3,(H,16,21)(H,17,19)
• InChIKey: SLVFEFIVUJNCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(4-methanesulfonylphenyl)propyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(4-methanesulfonylphenyl)propyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-{1-[4-(methylsulfonyl)phenyl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.861347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82794875
• LogD (pH = 7.4): -0.82796335
• Log P: -0.8279486
• 摩尔折射率: 86.3053 cm^3
• 极化性: 34.060596 Å^3
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.37
• LOG S: -1.92
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 6