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

• ChemBase编号: 219611
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: c12c(c(c3c(c1OC)OCO3)CNS(=O)(=O)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNS(=O)(=O)C
• InChI: InChI=1S/C14H20N2O5S/c1-16-5-4-9-10(6-15-22(3,17)18)13-14(21-8-20-13)12(19-2)11(9)7-16/h15H,4-8H2,1-3H3
• InChIKey: WYUJBFZPDGOGMC-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}methyl)methanesulfonamide
• IUPAC传统名: N-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)methanesulfonamide

登记号

• PubChem SID: 164275521
• PubChem CID: 16409507

理论计算性质

• Acid pKa: 10.569927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7249013
• LogD (pH = 7.4): -0.30983835
• Log P: -0.14025286
• 摩尔折射率: 81.6586 cm^3
• 极化性: 32.467564 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