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

• ChemBase编号: 223304
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(C)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NC(C)C
• InChI: InChI=1S/C15H22N2O5S/c1-9(2)16-23(18,19)15-10-5-6-17(3)7-11(10)12(20-4)13-14(15)22-8-21-13/h9,16H,5-8H2,1-4H3
• InChIKey: PXWBKAURRBEWQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279214
• PubChem CID: 49652123

理论计算性质

• Acid pKa: 9.746432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4843478
• LogD (pH = 7.4): 1.0081896
• Log P: 1.0231831
• 摩尔折射率: 86.3624 cm^3
• 极化性: 34.268024 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: Derivatives & analogs of Natural Compounds