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

• ChemBase编号: 413382
• 分子式: C18H21NO7S
• 平均质量: 395.42684
• 单一同位素质量: 395.10387302
• SMILES: S(=O)(=O)(c1cc(c2c(c(OC)ccc2)OC)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C18H21NO7S/c1-24-8-7-19-27(22,23)14-10-12(9-13(11-14)18(20)21)15-5-4-6-16(25-2)17(15)26-3/h4-6,9-11,19H,7-8H2,1-3H3,(H,20,21)
• InChIKey: NCCWBLXWBGZEFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.655648
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.0962124
• LogD (pH = 7.4): -1.5781381
• Log P: 1.7454429
• 摩尔折射率: 99.4749 cm^3
• 极化性: 40.17068 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: 2.34
• LOG S: -4.08
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 8