5-(benzyloxy)-2-(hydroxymethyl)-1-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 225161
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: n1(cc(c(=O)cc1CO)OCc1ccccc1)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)N1CCc2c(C1)cccc2)OCc1ccccc1
• InChI: InChI=1S/C24H24N2O4/c27-16-21-12-22(28)23(30-17-18-6-2-1-3-7-18)14-26(21)15-24(29)25-11-10-19-8-4-5-9-20(19)13-25/h1-9,12,14,27H,10-11,13,15-17H2
• InChIKey: CLRUQALBPVIMET-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281071
• PubChem CID: 56723722

理论计算性质

• Acid pKa: 14.825282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.285193
• LogD (pH = 7.4): 2.285193
• Log P: 2.285193
• 摩尔折射率: 117.2275 cm^3
• 极化性: 43.800484 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 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