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

• ChemBase编号: 225263
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)N1CCc2c(C1)cccc2)OC
• InChI: InChI=1S/C18H20N2O4/c1-24-17-10-20(15(12-21)8-16(17)22)11-18(23)19-7-6-13-4-2-3-5-14(13)9-19/h2-5,8,10,21H,6-7,9,11-12H2,1H3
• InChIKey: DOSFWYBLCJJXLW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281173
• PubChem CID: 56723803

理论计算性质

• Acid pKa: 14.825294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5607197
• LogD (pH = 7.4): 0.5607198
• Log P: 0.56071985
• 摩尔折射率: 92.6149 cm^3
• 极化性: 34.23002 Å^3
• 极化表面积: 70.08 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: Derivatives & analogs of Natural Compounds