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

• ChemBase编号: 224274
• 分子式: C26H28N2O6S
• 平均质量: 496.57532
• 单一同位素质量: 496.16680763
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C26H28N2O6S/c1-31-23-9-17-7-8-28(13-18(17)10-24(23)32-2)14-20-12-22(29)25(15-33-20)34-16-26(30)27-19-5-4-6-21(11-19)35-3/h4-6,9-12,15H,7-8,13-14,16H2,1-3H3,(H,27,30)
• InChIKey: ILUOIDLPHOMJIM-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-[3-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-[3-(methylsulfanyl)phenyl]acetamide

登记号

• PubChem SID: 164280184
• PubChem CID: 51052254

理论计算性质

• Acid pKa: 12.495328
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8708389
• LogD (pH = 7.4): 3.3011258
• Log P: 3.3106134
• 摩尔折射率: 139.7131 cm^3
• 极化性: 52.27487 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