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

• ChemBase编号: 223216
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: c1(S(=O)(=O)NCC(C)C)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCC(C)C
• InChI: InChI=1S/C16H24N2O5S/c1-10(2)7-17-24(19,20)16-11-5-6-18(3)8-12(11)13(21-4)14-15(16)23-9-22-14/h10,17H,5-9H2,1-4H3
• InChIKey: HVHLFWSDFITASJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279126
• PubChem CID: 49652063

理论计算性质

• Acid pKa: 9.754095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9551005
• LogD (pH = 7.4): 1.4791331
• Log P: 1.4941033
• 摩尔折射率: 90.9392 cm^3
• 极化性: 36.098457 Å^3
• 极化表面积: 77.1 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