2-fluoro-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 407021
• 分子式: C12H15FN4O4S
• 平均质量: 330.3353032
• 单一同位素质量: 330.0798042
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCN2C(=O)NCC2)c(cc1)F)N
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C12H15FN4O4S/c13-10-2-1-8(22(14,20)21)7-9(10)11(18)15-3-5-17-6-4-16-12(17)19/h1-2,7H,3-6H2,(H,15,18)(H,16,19)(H2,14,20,21)
• InChIKey: LZWJQUQSZJWIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.550703
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2395949
• LogD (pH = 7.4): -1.2422696
• Log P: -1.2395607
• 摩尔折射率: 76.3021 cm^3
• 极化性: 29.212315 Å^3
• 极化表面积: 121.6 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: 4
• 质子供体: 3
• Log P: -0.8
• LOG S: -2.24
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 5