N-{[4-(dimethylsulfamoyl)phenyl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 427759
• 分子式: C14H18N4O5S
• 平均质量: 354.38152
• 单一同位素质量: 354.0997907
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H18N4O5S/c1-17(2)24(22,23)11-5-3-10(4-6-11)7-15-12(19)9-18-13(20)8-16-14(18)21/h3-6H,7-9H2,1-2H3,(H,15,19)(H,16,21)
• InChIKey: DHWDGJVQQNLGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-{4-[(dimethylamino)sulfonyl]benzyl}-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.690056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5539719
• LogD (pH = 7.4): -1.5539936
• Log P: -1.5539716
• 摩尔折射率: 85.3102 cm^3
• 极化性: 33.39921 Å^3
• 极化表面积: 115.89 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: 5
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.91
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 5