3-(3,5-dimethoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 580605
• 分子式: C18H21NO7S
• 平均质量: 395.42684
• 单一同位素质量: 395.10387302
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc(cc(c2)OC)OC)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cc(OC)cc(c1)OC)C(=O)O
• InChI: InChI=1S/C18H21NO7S/c1-24-5-4-19-27(22,23)17-9-12(6-14(10-17)18(20)21)13-7-15(25-2)11-16(8-13)26-3/h6-11,19H,4-5H2,1-3H3,(H,20,21)
• InChIKey: LTSSYWCXYJWSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(3,5-dimethoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 3',5'-dimethoxy-5-{[(2-methoxyethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6661158
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.08610303
• LogD (pH = 7.4): -1.5741047
• Log P: 1.7454429
• 摩尔折射率: 99.4749 cm^3
• 极化性: 40.166824 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.14
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 8