2-chloro-5-(dimethylsulfamoyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide

• ChemBase编号: 222328
• 分子式: C21H24ClN3O6S
• 平均质量: 481.94976
• 单一同位素质量: 481.10743418
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2c3c(c(c4c2CCN(C4)C)OC)OCO3)c(cc1)Cl)N(C)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H24ClN3O6S/c1-24(2)32(27,28)12-5-6-16(22)14(9-12)21(26)23-17-13-7-8-25(3)10-15(13)18(29-4)20-19(17)30-11-31-20/h5-6,9H,7-8,10-11H2,1-4H3,(H,23,26)
• InChIKey: PURYDKCOPVZLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-(dimethylsulfamoyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide
• IUPAC传统名: 2-chloro-5-(dimethylsulfamoyl)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide

登记号

• PubChem SID: 164278238
• PubChem CID: 39377949

理论计算性质

• Acid pKa: 9.69389
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9377683
• LogD (pH = 7.4): 2.086535
• Log P: 2.1694057
• 摩尔折射率: 122.43 cm^3
• 极化性: 46.973488 Å^3
• 极化表面积: 97.41 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: Rare Derivatives of Natural Compounds