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

• ChemBase编号: 187652
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c12C(CC(=O)c3ccncc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccncc2)C)cc2c1OCO2
• InChI: InChI=1S/C19H20N2O4/c1-21-8-5-13-9-16-18(25-11-24-16)19(23-2)17(13)14(21)10-15(22)12-3-6-20-7-4-12/h3-4,6-7,9,14H,5,8,10-11H2,1-2H3
• InChIKey: WKOBQLSFTVJAPF-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-(pyridin-4-yl)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-(pyridin-4-yl)ethanone

登记号

• PubChem SID: 164243562
• PubChem CID: 3813078

理论计算性质

• Acid pKa: 15.098659
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.54951304
• LogD (pH = 7.4): 1.659767
• Log P: 1.731423
• 摩尔折射率: 92.2548 cm^3
• 极化性: 35.836147 Å^3
• 极化表面积: 60.89 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