N-[2-(2-ethoxyphenyl)ethyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 676089
• 分子式: C17H19FN2O4S
• 平均质量: 366.4071632
• 单一同位素质量: 366.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2c(OCC)cccc2)c(cc1)F)N
• Canonical SMILES: CCOc1ccccc1CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H19FN2O4S/c1-2-24-16-6-4-3-5-12(16)9-10-20-17(21)14-11-13(25(19,22)23)7-8-15(14)18/h3-8,11H,2,9-10H2,1H3,(H,20,21)(H2,19,22,23)
• InChIKey: PQRDIXHXSHFMDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenyl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[2-(2-ethoxyphenyl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[2-(2-ethoxyphenyl)ethyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.5516405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0085318
• LogD (pH = 7.4): 2.0058627
• Log P: 2.008566
• 摩尔折射率: 92.9868 cm^3
• 极化性: 35.81269 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.57
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 7