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

• ChemBase编号: 224302
• 分子式: C26H28N2O6
• 平均质量: 464.51032
• 单一同位素质量: 464.19473663
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)NCc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)NCc1ccccc1
• InChI: InChI=1S/C26H28N2O6/c1-31-23-10-19-8-9-28(14-20(19)11-24(23)32-2)15-21-12-22(29)25(16-33-21)34-17-26(30)27-13-18-6-4-3-5-7-18/h3-7,10-12,16H,8-9,13-15,17H2,1-2H3,(H,27,30)
• InChIKey: HDEDYDXJERRESA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280212
• PubChem CID: 51052277

理论计算性质

• Acid pKa: 14.035397
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9495265
• LogD (pH = 7.4): 2.3798165
• Log P: 2.3893008
• 摩尔折射率: 130.0084 cm^3
• 极化性: 49.23773 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 9
• 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