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

• ChemBase编号: 228155
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1(C(=O)COc2c(=O)cc([nH]c2)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1c[nH]c(cc1=O)C
• InChI: InChI=1S/C19H22N2O5/c1-12-6-15(22)18(9-20-12)26-11-19(23)21-5-4-13-7-16(24-2)17(25-3)8-14(13)10-21/h6-9H,4-5,10-11H2,1-3H3,(H,20,22)
• InChIKey: FNVMTFIARWYOBG-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]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one

登记号

• PubChem SID: 164284065
• PubChem CID: 71755272

理论计算性质

• Acid pKa: 9.373522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90918124
• LogD (pH = 7.4): 0.90486777
• Log P: 0.9092393
• 摩尔折射率: 98.7029 cm^3
• 极化性: 36.82274 Å^3
• 极化表面积: 77.1 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