2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-phenylacetamide

• ChemBase编号: 224176
• 分子式: C25H26N2O6
• 平均质量: 450.48374
• 单一同位素质量: 450.17908656
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)Nc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C25H26N2O6/c1-30-22-10-17-8-9-27(13-18(17)11-23(22)31-2)14-20-12-21(28)24(15-32-20)33-16-25(29)26-19-6-4-3-5-7-19/h3-7,10-12,15H,8-9,13-14,16H2,1-2H3,(H,26,29)
• InChIKey: ATPCIWIUYHQLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-phenylacetamide
• IUPAC传统名: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-phenylacetamide

登记号

• PubChem SID: 164280086
• PubChem CID: 51052161

理论计算性质

• Acid pKa: 12.573735
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.242622
• LogD (pH = 7.4): 2.672909
• Log P: 2.6823962
• 摩尔折射率: 126.9542 cm^3
• 极化性: 47.39093 Å^3
• 极化表面积: 86.33 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