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

• ChemBase编号: 222709
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)C(C)(C)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)16(20)18-12-10-6-7-19(4)8-11(10)13(21-5)15-14(12)22-9-23-15/h6-9H2,1-5H3,(H,18,20)
• InChIKey: SDMJNFGVRIBJNQ-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}-2,2-dimethylpropanamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2,2-dimethylpropanamide

登记号

• PubChem SID: 164278619
• PubChem CID: 39378412

理论计算性质

• Acid pKa: 12.232205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2232376
• LogD (pH = 7.4): 2.3766124
• Log P: 2.45734
• 摩尔折射率: 88.7058 cm^3
• 极化性: 33.81759 Å^3
• 极化表面积: 60.03 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: Rare Derivatives of Natural Compounds