3-(3,4-dimethoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 864028
• 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(c(cc2)OC)OC)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C18H21NO7S/c1-24-7-6-19-27(22,23)15-9-13(8-14(10-15)18(20)21)12-4-5-16(25-2)17(11-12)26-3/h4-5,8-11,19H,6-7H2,1-3H3,(H,20,21)
• InChIKey: AHNIEQZFLAOZJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 3',4'-dimethoxy-5-{[(2-methoxyethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6679308
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.084349915
• LogD (pH = 7.4): -1.573395
• Log P: 1.7454429
• 摩尔折射率: 99.4749 cm^3
• 极化性: 40.165535 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: 2.49
• LOG S: -4.21
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 8