2-hydroxy-S-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethane-1-sulfonamido

• ChemBase编号: 223555
• 分子式: C14H20N2O6S
• 平均质量: 344.3834
• 单一同位素质量: 344.10420737
• SMILES: c1(S(=O)(=O)NCCO)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: OCCNS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C14H20N2O6S/c1-16-5-3-9-10(7-16)11(20-2)12-13(22-8-21-12)14(9)23(18,19)15-4-6-17/h15,17H,3-8H2,1-2H3
• InChIKey: XLFZUZJKKZFQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-S-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethane-1-sulfonamido
• IUPAC传统名: 2-hydroxy-S-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethanesulfonamido

登记号

• PubChem SID: 164279465
• PubChem CID: 49652315

理论计算性质

• Acid pKa: 9.747739
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.97919613
• LogD (pH = 7.4): -0.45529267
• Log P: -0.4403019
• 摩尔折射率: 83.4873 cm^3
• 极化性: 33.11158 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 4
• 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