2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-phenylacetonitrile

• ChemBase编号: 190618
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c12C(C(C#N)c3ccccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: N#CC(C1N(C)CCc2c1c(OC)c1c(c2)OCO1)c1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-22-9-8-14-10-16-19(25-12-24-16)20(23-2)17(14)18(22)15(11-21)13-6-4-3-5-7-13/h3-7,10,15,18H,8-9,12H2,1-2H3
• InChIKey: ZFNRSRSOZRYKBW-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}-2-phenylacetonitrile
• IUPAC传统名: 2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-phenylacetonitrile

登记号

• PubChem SID: 164246528
• PubChem CID: 3338176

理论计算性质

• Acid pKa: 13.393504
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.43908
• LogD (pH = 7.4): 2.9182875
• Log P: 2.9295955
• 摩尔折射率: 94.2434 cm^3
• 极化性: 36.507538 Å^3
• 极化表面积: 54.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds