2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide

• ChemBase编号: 414644
• 分子式: C13H14FN3O5S
• 平均质量: 343.3307632
• 单一同位素质量: 343.06381978
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H14FN3O5S/c14-9-1-3-10(4-2-9)23(21,22)6-5-15-11(18)8-17-12(19)7-16-13(17)20/h1-4H,5-8H2,(H,15,18)(H,16,20)
• InChIKey: IFKRKUCQQHWORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.204075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.394908
• LogD (pH = 7.4): -1.3949745
• Log P: -1.3949071
• 摩尔折射率: 76.5587 cm^3
• 极化性: 30.221073 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: -1.28
• LOG S: -1.92
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 6