5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-1,2-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 225690
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(cn(c(cc1=O)C)C)OCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1cn(C)c(cc1=O)C
• InChI: InChI=1S/C20H24N2O5/c1-13-7-16(23)19(11-21(13)2)27-12-20(24)22-6-5-14-8-17(25-3)18(26-4)9-15(14)10-22/h7-9,11H,5-6,10,12H2,1-4H3
• InChIKey: GXXAAWHFHDLBCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-1,2-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-1,2-dimethylpyridin-4-one

登记号

• PubChem SID: 164281600
• PubChem CID: 71753467

理论计算性质

• Acid pKa: 16.531805
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2922868
• LogD (pH = 7.4): 1.2922872
• Log P: 1.2922872
• 摩尔折射率: 103.9976 cm^3
• 极化性: 38.657333 Å^3
• 极化表面积: 68.31 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: Derivatives & analogs of Natural Compounds