N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 857200
• 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(c2cc(c(cc2)O)F)C)cc(c1C)C)N
• Canonical SMILES: CC(c1ccc(c(c1)F)O)NC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C17H19FN2O4S/c1-9-6-13(8-16(10(9)2)25(19,23)24)17(22)20-11(3)12-4-5-15(21)14(18)7-12/h4-8,11,21H,1-3H3,(H,20,22)(H2,19,23,24)
• InChIKey: SWZOWXFNVBZLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 8.388158
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.660064
• LogD (pH = 7.4): 2.6184838
• Log P: 2.6606205
• 摩尔折射率: 93.5021 cm^3
• 极化性: 35.596508 Å^3
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.41
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 4