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

• ChemBase编号: 223379
• 分子式: C15H22N2O6S
• 平均质量: 358.40998
• 单一同位素质量: 358.11985743
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N(CCO)C
• Canonical SMILES: OCCN(S(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C)C
• InChI: InChI=1S/C15H22N2O6S/c1-16-5-4-10-11(8-16)12(21-3)13-14(23-9-22-13)15(10)24(19,20)17(2)6-7-18/h18H,4-9H2,1-3H3
• InChIKey: WEGUUMJEKMMRLK-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}-N-methylethane-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}-N-methylethanesulfonamido

登记号

• PubChem SID: 164279289
• PubChem CID: 49652182

理论计算性质

• Acid pKa: 15.542986
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7542669
• LogD (pH = 7.4): -0.22982104
• Log P: -0.21662582
• 摩尔折射率: 88.384 cm^3
• 极化性: 34.93616 Å^3
• 极化表面积: 88.54 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