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

• ChemBase编号: 668264
• 分子式: C18H17FN4O3S
• 平均质量: 388.4159832
• 单一同位素质量: 388.10053964
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c(n3c(ncc3)C)cccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H17FN4O3S/c1-12-21-8-9-23(12)17-5-3-2-4-13(17)11-22-18(24)15-10-14(27(20,25)26)6-7-16(15)19/h2-10H,11H2,1H3,(H,22,24)(H2,20,25,26)
• InChIKey: GWRQGYMGBDWSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.552443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4553519
• LogD (pH = 7.4): 1.2706944
• Log P: 1.4069972
• 摩尔折射率: 109.4091 cm^3
• 极化性: 38.42961 Å^3
• 极化表面积: 107.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.42
• 极化表面积: 107.08 Å^2