1-(2-hydroxy-5-methylphenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase编号: 187942
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c12C(CC(=O)c3c(ccc(c3)C)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cc(C)ccc2O)C)cc2c1OCO2
• InChI: InChI=1S/C21H23NO5/c1-12-4-5-16(23)14(8-12)17(24)10-15-19-13(6-7-22(15)2)9-18-20(21(19)25-3)27-11-26-18/h4-5,8-9,15,23H,6-7,10-11H2,1-3H3
• InChIKey: RJDKRLSVCCSWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-5-methylphenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC传统名: 1-(2-hydroxy-5-methylphenyl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

登记号

• PubChem SID: 164243852
• PubChem CID: 3730427

理论计算性质

• Acid pKa: 10.478136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.630137
• LogD (pH = 7.4): 3.737366
• Log P: 3.8089516
• 摩尔折射率: 101.4338 cm^3
• 极化性: 39.102493 Å^3
• 极化表面积: 68.23 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: Rare Derivatives of Natural Compounds