2-(2,4-dimethylbenzenesulfonamido)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

• ChemBase编号: 742091
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)NCC(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C(CNS(=O)(=O)c1ccc(cc1C)C)NCCN1CCNC1=O
• InChI: InChI=1S/C15H22N4O4S/c1-11-3-4-13(12(2)9-11)24(22,23)18-10-14(20)16-5-7-19-8-6-17-15(19)21/h3-4,9,18H,5-8,10H2,1-2H3,(H,16,20)(H,17,21)
• InChIKey: DQUOHMQAXSPVAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethylbenzenesulfonamido)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-dimethylbenzenesulfonamido)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• 别名: 2-{[(2,4-dimethylphenyl)sulfonyl]amino}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.581988
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.31134656
• LogD (pH = 7.4): -0.31159633
• Log P: -0.31134337
• 摩尔折射率: 89.8932 cm^3
• 极化性: 34.94671 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.4
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6