2-fluoro-N-(2-methoxyethyl)-N-propyl-5-sulfamoylbenzamide

• ChemBase编号: 392363
• 分子式: C13H19FN2O4S
• 平均质量: 318.3643632
• 单一同位素质量: 318.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCOC)CCC)c(cc1)F)N
• Canonical SMILES: COCCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)CCC
• InChI: InChI=1S/C13H19FN2O4S/c1-3-6-16(7-8-20-2)13(17)11-9-10(21(15,18)19)4-5-12(11)14/h4-5,9H,3,6-8H2,1-2H3,(H2,15,18,19)
• InChIKey: XXEQEJVOYHMWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(2-methoxyethyl)-N-propyl-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-(2-methoxyethyl)-N-propyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(2-methoxyethyl)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 9.549553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85229146
• LogD (pH = 7.4): 0.84960973
• Log P: 0.8523258
• 摩尔折射率: 77.6202 cm^3
• 极化性: 29.992062 Å^3
• 极化表面积: 89.7 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: 1
• Log P: -0.09
• LOG S: -2.75
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7