1-(1-benzofuran-2-yl)-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: 190633
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c12C(CC(=O)c3oc4c(c3)cccc4)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cc3c(o2)cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C22H21NO5/c1-23-8-7-14-10-19-21(27-12-26-19)22(25-2)20(14)15(23)11-16(24)18-9-13-5-3-4-6-17(13)28-18/h3-6,9-10,15H,7-8,11-12H2,1-2H3
• InChIKey: DFXCHVQKSWZORX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246543
• PubChem CID: 3334786

理论计算性质

• Acid pKa: 13.531841
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8444772
• LogD (pH = 7.4): 2.9561875
• Log P: 3.02822
• 摩尔折射率: 103.1303 cm^3
• 极化性: 41.106804 Å^3
• 极化表面积: 61.14 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