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

• ChemBase编号: 187837
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c12C(CC(=O)c3cc(OC)ccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cccc(c2)OC)C)cc2c1OCO2
• InChI: InChI=1S/C21H23NO5/c1-22-8-7-14-10-18-20(27-12-26-18)21(25-3)19(14)16(22)11-17(23)13-5-4-6-15(9-13)24-2/h4-6,9-10,16H,7-8,11-12H2,1-3H3
• InChIKey: FWUSDXQBNFRZIU-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-(3-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-(3-methoxyphenyl)ethanone

登记号

• PubChem SID: 164243747
• PubChem CID: 3530010

理论计算性质

• Acid pKa: 15.245754
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5082773
• LogD (pH = 7.4): 2.701398
• Log P: 2.7914243
• 摩尔折射率: 100.8749 cm^3
• 极化性: 39.247746 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