N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methanesulfonamide

• ChemBase编号: 222554
• 分子式: C13H18N2O5S
• 平均质量: 314.35742
• 单一同位素质量: 314.09364269
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NS(=O)(=O)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NS(=O)(=O)C
• InChI: InChI=1S/C13H18N2O5S/c1-15-5-4-8-9(6-15)11(18-2)13-12(19-7-20-13)10(8)14-21(3,16)17/h14H,4-7H2,1-3H3
• InChIKey: WZHOVUBMCFBSHU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278464
• PubChem CID: 39378222

理论计算性质

• Acid pKa: 7.9466815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1422673
• LogD (pH = 7.4): -0.33973545
• Log P: -0.33909267
• 摩尔折射率: 76.8236 cm^3
• 极化性: 30.638994 Å^3
• 极化表面积: 77.1 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: Rare Derivatives of Natural Compounds