2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide

• ChemBase编号: 865776
• 分子式: C15H18FN3O5S
• 平均质量: 371.3839232
• 单一同位素质量: 371.09511991
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCS(=O)(=O)c1ccc(cc1)F)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FN3O5S/c1-18-12(14(21)19(2)15(18)22)9-13(20)17-7-8-25(23,24)11-5-3-10(16)4-6-11/h3-6,12H,7-9H2,1-2H3,(H,17,20)
• InChIKey: YUEFTDLZNDJXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.921023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.722262
• LogD (pH = 7.4): -0.7222621
• Log P: -0.72226197
• 摩尔折射率: 85.9001 cm^3
• 极化性: 33.846363 Å^3
• 极化表面积: 103.86 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: 1
• Log P: -1.45
• LOG S: -1.98
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 6