3-[(2-methoxyethyl)sulfamoyl]-5-(quinolin-6-yl)benzoic acid

• ChemBase编号: 840575
• 分子式: C19H18N2O5S
• 平均质量: 386.42162
• 单一同位素质量: 386.09364269
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc3c(nccc3)cc2)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C19H18N2O5S/c1-26-8-7-21-27(24,25)17-11-15(10-16(12-17)19(22)23)13-4-5-18-14(9-13)3-2-6-20-18/h2-6,9-12,21H,7-8H2,1H3,(H,22,23)
• InChIKey: QZMBKEUFVGPXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)sulfamoyl]-5-(quinolin-6-yl)benzoic acid
• IUPAC传统名: 3-[(2-methoxyethyl)sulfamoyl]-5-(quinolin-6-yl)benzoic acid
• 别名: 3-{[(2-methoxyethyl)amino]sulfonyl}-5-quinolin-6-ylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.596064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.41649735
• LogD (pH = 7.4): -1.0754377
• Log P: 1.2602249
• 摩尔折射率: 100.4698 cm^3
• 极化性: 41.69369 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: 2.92
• LOG S: -4.51
• 极化表面积: 105.59 Å^2
• 可自由旋转的化学键: 6