2-fluoro-N-[3-hydroxy-1-(4-methylphenyl)propyl]-5-sulfamoylbenzamide

• ChemBase编号: 840428
• 分子式: C17H19FN2O4S
• 平均质量: 366.4071632
• 单一同位素质量: 366.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2ccc(cc2)C)CCO)c(cc1)F)N
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H19FN2O4S/c1-11-2-4-12(5-3-11)16(8-9-21)20-17(22)14-10-13(25(19,23)24)6-7-15(14)18/h2-7,10,16,21H,8-9H2,1H3,(H,20,22)(H2,19,23,24)
• InChIKey: OTSPVKGYFWZOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[3-hydroxy-1-(4-methylphenyl)propyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[3-hydroxy-1-(4-methylphenyl)propyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[3-hydroxy-1-(4-methylphenyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.55112
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4637799
• LogD (pH = 7.4): 1.4611079
• Log P: 1.4638141
• 摩尔折射率: 92.8891 cm^3
• 极化性: 35.683876 Å^3
• 极化表面积: 109.49 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: 3
• Log P: 1.63
• LOG S: -3.26
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 6