2-fluoro-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-5-sulfamoylbenzamide

• ChemBase编号: 433931
• 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)NC(Cn2cncc2)c2ccccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NC(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C18H17FN4O3S/c19-16-7-6-14(27(20,25)26)10-15(16)18(24)22-17(11-23-9-8-21-12-23)13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H,22,24)(H2,20,25,26)
• InChIKey: UTLHMVSKPWEHSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.551703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9562761
• LogD (pH = 7.4): 1.4180084
• Log P: 1.487462
• 摩尔折射率: 98.6307 cm^3
• 极化性: 37.856174 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: 1.31
• LOG S: -3.15
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6