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

• ChemBase编号: 679543
• 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(nc2)cccc3)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cnc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C19H18N2O5S/c1-26-7-6-21-27(24,25)17-10-14(9-15(11-17)19(22)23)16-8-13-4-2-3-5-18(13)20-12-16/h2-5,8-12,21H,6-7H2,1H3,(H,22,23)
• InChIKey: MBVPMKFTAYCQDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.499256
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.39426935
• LogD (pH = 7.4): -1.0928092
• Log P: 1.4441475
• 摩尔折射率: 100.4698 cm^3
• 极化性: 41.69707 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: 2.75
• LOG S: -4.37
• 极化表面积: 105.59 Å^2
• 可自由旋转的化学键: 6