methyl 8-sulfamoylquinoline-6-carboxylate

• ChemBase编号: 282536
• 分子式: C11H10N2O4S
• 平均质量: 266.2731
• 单一同位素质量: 266.03612781
• SMILES: S(=O)(=O)(c1c2c(cc(c1)C(=O)OC)cccn2)N
• Canonical SMILES: COC(=O)c1cc2cccnc2c(c1)S(=O)(=O)N
• InChI: InChI=1S/C11H10N2O4S/c1-17-11(14)8-5-7-3-2-4-13-10(7)9(6-8)18(12,15)16/h2-6H,1H3,(H2,12,15,16)
• InChIKey: CJHXLDMMOHBPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-sulfamoylquinoline-6-carboxylate
• IUPAC传统名: methyl 8-sulfamoylquinoline-6-carboxylate
• 别名: methyl 8-sulfamoylquinoline-6-carboxylate

登记号

• MDL号: MFCD18089643
• PubChem SID: 180668067
• PubChem CID: 50989130

理论计算性质

• Acid pKa: 9.2871275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74034446
• LogD (pH = 7.4): 0.73545426
• Log P: 0.7404082
• 摩尔折射率: 64.1625 cm^3
• 极化性: 26.671328 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.974

产品相关信息

• 纯度: 95%