3-(2,6-dimethylphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 322649
• 分子式: C18H21NO5S
• 平均质量: 363.42804
• 单一同位素质量: 363.11404378
• SMILES: S(=O)(=O)(c1cc(c2c(cccc2C)C)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1c(C)cccc1C)C(=O)O
• InChI: InChI=1S/C18H21NO5S/c1-12-5-4-6-13(2)17(12)14-9-15(18(20)21)11-16(10-14)25(22,23)19-7-8-24-3/h4-6,9-11,19H,7-8H2,1-3H3,(H,20,21)
• InChIKey: HKWDNEZOCSYNFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(2,6-dimethylphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 5-{[(2-methoxyethyl)amino]sulfonyl}-2',6'-dimethylbiphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.667002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2569383
• LogD (pH = 7.4): -0.23156919
• Log P: 3.0876281
• 摩尔折射率: 96.6309 cm^3
• 极化性: 38.61677 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.92
• LOG S: -5.2
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 6