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

• ChemBase编号: 222749
• 分子式: C19H22N2O6S
• 平均质量: 406.45278
• 单一同位素质量: 406.11985743
• SMILES: S(=O)(=O)(Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C19H22N2O6S/c1-21-9-8-14-15(10-21)17(25-3)19-18(26-11-27-19)16(14)20-28(22,23)13-6-4-12(24-2)5-7-13/h4-7,20H,8-11H2,1-3H3
• InChIKey: NUTMBKAQXDYUDS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278659
• PubChem CID: 39378470

理论计算性质

• Acid pKa: 7.2608504
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.81497777
• LogD (pH = 7.4): 1.3886671
• Log P: 1.4931754
• 摩尔折射率: 103.4358 cm^3
• 极化性: 40.834637 Å^3
• 极化表面积: 86.33 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: Rare Derivatives of Natural Compounds