3-(tert-butylsulfamoyl)-N-(3-fluorophenyl)-5-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}benzamide

• ChemBase编号: 356281
• 分子式: C22H26FN5O3S
• 平均质量: 459.5369432
• 单一同位素质量: 459.17403894
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(F)ccc2)cc(c1)NCc1c(nc[nH]1)C)NC(C)(C)C
• Canonical SMILES: Fc1cccc(c1)NC(=O)c1cc(NCc2[nH]cnc2C)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C22H26FN5O3S/c1-14-20(26-13-25-14)12-24-18-8-15(21(29)27-17-7-5-6-16(23)10-17)9-19(11-18)32(30,31)28-22(2,3)4/h5-11,13,24,28H,12H2,1-4H3,(H,25,26)(H,27,29)
• InChIKey: GEDSOVUIXHVLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(tert-butylsulfamoyl)-N-(3-fluorophenyl)-5-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}benzamide
• IUPAC传统名: 3-(tert-butylsulfamoyl)-N-(3-fluorophenyl)-5-{[(5-methyl-3H-imidazol-4-yl)methyl]amino}benzamide
• 别名: 3-[(tert-butylamino)sulfonyl]-N-(3-fluorophenyl)-5-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 9.907178
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.4631633
• LogD (pH = 7.4): 2.175746
• Log P: 2.2216516
• 摩尔折射率: 124.8983 cm^3
• 极化性: 46.440086 Å^3
• 极化表面积: 115.98 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: 5
• 质子供体: 4
• Log P: 2.69
• LOG S: -5.61
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 7