2-fluoro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-sulfamoylbenzamide

• ChemBase编号: 372752
• 分子式: C16H21FN4O3S
• 平均质量: 368.4263432
• 单一同位素质量: 368.13183977
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(Cn2cncc2)C(C)(C)C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H21FN4O3S/c1-16(2,3)14(9-21-7-6-19-10-21)20-15(22)12-8-11(25(18,23)24)4-5-13(12)17/h4-8,10,14H,9H2,1-3H3,(H,20,22)(H2,18,23,24)
• InChIKey: VWZVZRZKEBWVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.552073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8538118
• LogD (pH = 7.4): 1.3155121
• Log P: 1.3852929
• 摩尔折射率: 92.1604 cm^3
• 极化性: 35.665455 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.73
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6