3-[(2-methoxyethyl)sulfamoyl]-5-(quinolin-8-yl)benzoic acid

• ChemBase编号: 366106
• 分子式: C19H18N2O5S
• 平均质量: 386.42162
• 单一同位素质量: 386.09364269
• SMILES: S(=O)(=O)(c1cc(c2c3ncccc3ccc2)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cccc2c1nccc2)C(=O)O
• InChI: InChI=1S/C19H18N2O5S/c1-26-9-8-21-27(24,25)16-11-14(10-15(12-16)19(22)23)17-6-2-4-13-5-3-7-20-18(13)17/h2-7,10-12,21H,8-9H2,1H3,(H,22,23)
• InChIKey: MQXITYMFCNYITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)sulfamoyl]-5-(quinolin-8-yl)benzoic acid
• IUPAC传统名: 3-[(2-methoxyethyl)sulfamoyl]-5-(quinolin-8-yl)benzoic acid
• 别名: 3-{[(2-methoxyethyl)amino]sulfonyl}-5-quinolin-8-ylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.4701526
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38892588
• LogD (pH = 7.4): -1.0960982
• Log P: 1.4814945
• 摩尔折射率: 100.4698 cm^3
• 极化性: 41.699703 Å^3
• 极化表面积: 105.59 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: 6
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.81
• 极化表面积: 105.59 Å^2
• 可自由旋转的化学键: 6