3-(5-fluoro-2-methoxyphenyl)-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 666389
• 分子式: C17H18FNO5S
• 平均质量: 367.3919232
• 单一同位素质量: 367.0889719
• SMILES: S(=O)(=O)(c1cc(c2c(ccc(c2)F)OC)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: COc1ccc(cc1c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O)F
• InChI: InChI=1S/C17H18FNO5S/c1-10(2)19-25(22,23)14-7-11(6-12(8-14)17(20)21)15-9-13(18)4-5-16(15)24-3/h4-10,19H,1-3H3,(H,20,21)
• InChIKey: HNMHUFCQIBFDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxyphenyl)-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(5-fluoro-2-methoxyphenyl)-5-(isopropylsulfamoyl)benzoic acid
• 别名: 5'-fluoro-5-[(isopropylamino)sulfonyl]-2'-methoxybiphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6553843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0242646
• LogD (pH = 7.4): -0.45751035
• Log P: 2.8661745
• 摩尔折射率: 91.352 cm^3
• 极化性: 36.62295 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.98
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5