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

• ChemBase编号: 189118
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CCC(=O)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CCC(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C18H23NO5/c1-11(20)4-5-13(21)9-14-16-12(6-7-19(14)2)8-15-17(18(16)22-3)24-10-23-15/h8,14H,4-7,9-10H2,1-3H3
• InChIKey: WXLOBOQJDMTYRQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245028
• PubChem CID: 3355110

理论计算性质

• Acid pKa: 17.056356
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.87820774
• LogD (pH = 7.4): 1.6507674
• Log P: 1.6789702
• 摩尔折射率: 88.5901 cm^3
• 极化性: 34.618168 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 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