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

• ChemBase编号: 413550
• 分子式: C18H21NO5S
• 平均质量: 363.42804
• 单一同位素质量: 363.11404378
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(ccc1)CC)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cccc(c1)CC)C(=O)O
• InChI: InChI=1S/C18H21NO5S/c1-3-13-5-4-6-14(9-13)15-10-16(18(20)21)12-17(11-15)25(22,23)19-7-8-24-2/h4-6,9-12,19H,3,7-8H2,1-2H3,(H,20,21)
• InChIKey: MUHMTYFJAVLFFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6684134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1894488
• LogD (pH = 7.4): -0.299876
• Log P: 3.0187755
• 摩尔折射率: 96.1907 cm^3
• 极化性: 38.69301 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.26
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 7