2-[(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanyl]butanedioic acid

• ChemBase编号: 226226
• 分子式: C16H17NO6S
• 平均质量: 351.37428
• 单一同位素质量: 351.07765827
• SMILES: c12c(nc(cc1SC(CC(=O)O)C(=O)O)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1c(cc(n2)C)SC(C(=O)O)CC(=O)O)OC
• InChI: InChI=1S/C16H17NO6S/c1-8-6-11(24-12(16(20)21)7-13(18)19)14-9(22-2)4-5-10(23-3)15(14)17-8/h4-6,12H,7H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: XGOKPMBFUAJUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanyl]butanedioic acid
• IUPAC传统名: 2-[(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanyl]butanedioic acid

登记号

• PubChem SID: 164282136
• PubChem CID: 71692190

理论计算性质

• Acid pKa: 3.3688593
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.75078076
• LogD (pH = 7.4): -3.9493198
• Log P: 0.82882375
• 摩尔折射率: 87.0176 cm^3
• 极化性: 35.234142 Å^3
• 极化表面积: 105.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds