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

• ChemBase编号: 224312
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(c(occc1=O)C)OCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1c(C)occc1=O
• InChI: InChI=1S/C19H21NO6/c1-12-19(15(21)5-7-25-12)26-11-18(22)20-6-4-13-8-16(23-2)17(24-3)9-14(13)10-20/h5,7-9H,4,6,10-11H2,1-3H3
• InChIKey: HSGHDCDGOILUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-2-methyl-4H-pyran-4-one
• IUPAC传统名: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one

登记号

• PubChem SID: 164280222
• PubChem CID: 51052284

理论计算性质

• Acid pKa: 16.529753
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2266673
• LogD (pH = 7.4): 1.2266673
• Log P: 1.2266673
• 摩尔折射率: 97.022 cm^3
• 极化性: 36.394325 Å^3
• 极化表面积: 74.3 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