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

• ChemBase编号: 187821
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c12C(CC(=O)c3c(OC)cccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccccc2OC)C)cc2c1OCO2
• InChI: InChI=1S/C21H23NO5/c1-22-9-8-13-10-18-20(27-12-26-18)21(25-3)19(13)15(22)11-16(23)14-6-4-5-7-17(14)24-2/h4-7,10,15H,8-9,11-12H2,1-3H3
• InChIKey: GSUMNTBYBWCWDF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243731
• PubChem CID: 3721378

理论计算性质

• Acid pKa: 14.921347
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6326189
• LogD (pH = 7.4): 2.7233908
• Log P: 2.7914243
• 摩尔折射率: 100.8749 cm^3
• 极化性: 39.24966 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5
• 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