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

• ChemBase编号: 223362
• 分子式: C13H18N2O5S
• 平均质量: 314.35742
• 单一同位素质量: 314.09364269
• SMILES: c1(S(=O)(=O)NC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NC
• InChI: InChI=1S/C13H18N2O5S/c1-14-21(16,17)13-8-4-5-15(2)6-9(8)10(18-3)11-12(13)20-7-19-11/h14H,4-7H2,1-3H3
• InChIKey: PNIAGBFZBHTYAK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279272
• PubChem CID: 49652167

理论计算性质

• Acid pKa: 9.765083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28942686
• LogD (pH = 7.4): 0.2348633
• Log P: 0.24980013
• 摩尔折射率: 77.195 cm^3
• 极化性: 30.61205 Å^3
• 极化表面积: 77.1 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