4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

• ChemBase编号: 223251
• 分子式: C12H16N2O5S
• 平均质量: 300.33084
• 单一同位素质量: 300.07799262
• SMILES: c1(S(=O)(=O)N)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N
• InChI: InChI=1S/C12H16N2O5S/c1-14-4-3-7-8(5-14)9(17-2)10-11(19-6-18-10)12(7)20(13,15)16/h3-6H2,1-2H3,(H2,13,15,16)
• InChIKey: QVFKKXWZCMVFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
• IUPAC传统名: 4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

登记号

• PubChem SID: 164279161
• PubChem CID: 49652088

理论计算性质

• Acid pKa: 9.806162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5143303
• LogD (pH = 7.4): 0.01128597
• Log P: 0.02612406
• 摩尔折射率: 72.2983 cm^3
• 极化性: 28.787071 Å^3
• 极化表面积: 91.09 Å^2
• 可自由旋转的化学键: 2
• 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