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

• ChemBase编号: 187674
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: c12C(CC(=O)C(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C17H23NO4/c1-10(2)13(19)8-12-15-11(5-6-18(12)3)7-14-16(17(15)20-4)22-9-21-14/h7,10,12H,5-6,8-9H2,1-4H3
• InChIKey: YUMYKNOGIGNCRN-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}-3-methylbutan-2-one
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-methylbutan-2-one

登记号

• PubChem SID: 164243584
• PubChem CID: 3288889

理论计算性质

• Acid pKa: 18.240303
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2447267
• LogD (pH = 7.4): 2.6182969
• Log P: 2.768004
• 摩尔折射率: 83.3471 cm^3
• 极化性: 32.681683 Å^3
• 极化表面积: 48.0 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