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

• ChemBase编号: 223300
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N(Cc1ccccc1)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H24N2O5S/c1-21-10-9-15-16(12-21)17(25-3)18-19(27-13-26-18)20(15)28(23,24)22(2)11-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
• InChIKey: SZRASJWBXIVRGM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279210
• PubChem CID: 49652121

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.660471
• LogD (pH = 7.4): 2.184761
• Log P: 2.1979494
• 摩尔折射率: 106.7043 cm^3
• 极化性: 41.97024 Å^3
• 极化表面积: 68.31 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