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

• ChemBase编号: 223652
• 分子式: C15H17N3O5S
• 平均质量: 351.37758
• 单一同位素质量: 351.08889166
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)n1cncc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)n1ccnc1
• InChI: InChI=1S/C15H17N3O5S/c1-17-5-3-10-11(7-17)12(21-2)13-14(23-9-22-13)15(10)24(19,20)18-6-4-16-8-18/h4,6,8H,3,5,7,9H2,1-2H3
• InChIKey: QGPSWMJIHCXGEF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279562
• PubChem CID: 49652389

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.28620043
• LogD (pH = 7.4): 0.2189991
• Log P: 0.2309973
• 摩尔折射率: 86.1155 cm^3
• 极化性: 34.0364 Å^3
• 极化表面积: 82.89 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