5-(benzyloxy)-1-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 225234
• 分子式: C26H28N2O6
• 平均质量: 464.51032
• 单一同位素质量: 464.19473663
• SMILES: n1(cc(c(=O)cc1CO)OCc1ccccc1)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)OCc1ccccc1
• InChI: InChI=1S/C26H28N2O6/c1-32-23-10-19-8-9-27(13-20(19)11-24(23)33-2)26(31)15-28-14-25(22(30)12-21(28)16-29)34-17-18-6-4-3-5-7-18/h3-7,10-12,14,29H,8-9,13,15-17H2,1-2H3
• InChIKey: ZPNOMHZRSIOPGI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281144
• PubChem CID: 56723774

理论计算性质

• Acid pKa: 14.825282
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9698503
• LogD (pH = 7.4): 1.9698504
• Log P: 1.9698504
• 摩尔折射率: 130.1539 cm^3
• 极化性: 48.85537 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 8
• 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