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

• ChemBase编号: 219399
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)C(C)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNC(=O)C(C)C
• InChI: InChI=1S/C17H24N2O4/c1-10(2)17(20)18-7-12-11-5-6-19(3)8-13(11)14(21-4)16-15(12)22-9-23-16/h10H,5-9H2,1-4H3,(H,18,20)
• InChIKey: QSJQROLPHRHOAF-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)-2-methylpropanamide
• IUPAC传统名: N-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)-2-methylpropanamide

登记号

• PubChem SID: 164275309
• PubChem CID: 16409302

理论计算性质

• Acid pKa: 15.096868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.022187619
• LogD (pH = 7.4): 1.4384563
• Log P: 1.6082305
• 摩尔折射率: 87.259 cm^3
• 极化性: 33.82426 Å^3
• 极化表面积: 60.03 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: Derivatives & analogs of Natural Compounds