N-{[4-(dimethylsulfamoyl)phenyl]methyl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 722184
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CCC2C(=O)NC(=O)N2)cc1)N(C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)S(=O)(=O)N(C)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C15H20N4O5S/c1-19(2)25(23,24)11-5-3-10(4-6-11)9-16-13(20)8-7-12-14(21)18-15(22)17-12/h3-6,12H,7-9H2,1-2H3,(H,16,20)(H2,17,18,21,22)
• InChIKey: UORFWAZHEUFMSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-{4-[(dimethylamino)sulfonyl]benzyl}-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.634948
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.040049
• LogD (pH = 7.4): -1.0425097
• Log P: -1.0400175
• 摩尔折射率: 89.6132 cm^3
• 极化性: 35.221554 Å^3
• 极化表面积: 124.68 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: 3
• Log P: -1.48
• LOG S: -1.93
• 极化表面积: 124.68 Å^2
• 可自由旋转的化学键: 6