1-(furan-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: 187718
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: c12C(CC(=O)c3occc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccco2)C)cc2c1OCO2
• InChI: InChI=1S/C18H19NO5/c1-19-6-5-11-8-15-17(24-10-23-15)18(21-2)16(11)12(19)9-13(20)14-4-3-7-22-14/h3-4,7-8,12H,5-6,9-10H2,1-2H3
• InChIKey: LIPLYILYLZINQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-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-(furan-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: 164243628
• PubChem CID: 3792902

理论计算性质

• Acid pKa: 13.660066
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0671837
• LogD (pH = 7.4): 1.9688023
• Log P: 2.0093422
• 摩尔折射率: 86.8026 cm^3
• 极化性: 33.630665 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