2-fluoro-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-5-sulfamoylbenzamide

• ChemBase编号: 691298
• 分子式: C14H17FN4O3S2
• 平均质量: 372.4381832
• 单一同位素质量: 372.07261064
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCSCc2c(nc[nH]2)C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C14H17FN4O3S2/c1-9-13(19-8-18-9)7-23-5-4-17-14(20)11-6-10(24(16,21)22)2-3-12(11)15/h2-3,6,8H,4-5,7H2,1H3,(H,17,20)(H,18,19)(H2,16,21,22)
• InChIKey: RZLNCNVAYAKROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.551997
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.79245657
• LogD (pH = 7.4): -0.065741226
• Log P: -0.013647022
• 摩尔折射率: 91.7729 cm^3
• 极化性: 35.011253 Å^3
• 极化表面积: 117.94 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: 3
• Log P: 0.24
• LOG S: -3.43
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 7