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

• ChemBase编号: 222051
• 分子式: C18H20N2O5S
• 平均质量: 376.4268
• 单一同位素质量: 376.10929275
• SMILES: S(=O)(=O)(Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2)c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H20N2O5S/c1-20-9-8-13-14(10-20)16(23-2)18-17(24-11-25-18)15(13)19-26(21,22)12-6-4-3-5-7-12/h3-7,19H,8-11H2,1-2H3
• InChIKey: GYLKAUCGYCOWSY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277961
• PubChem CID: 39377598

理论计算性质

• Acid pKa: 7.0869265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.97097
• LogD (pH = 7.4): 1.4554782
• Log P: 1.5863894
• 摩尔折射率: 96.9726 cm^3
• 极化性: 38.293438 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds