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

• ChemBase编号: 224186
• 分子式: C26H27NO7
• 平均质量: 465.49508
• 单一同位素质量: 465.17875221
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C26H27NO7/c1-30-23-10-19-8-9-27(13-20(19)11-24(23)31-2)14-21-12-22(28)25(16-33-21)34-15-17-4-6-18(7-5-17)26(29)32-3/h4-7,10-12,16H,8-9,13-15H2,1-3H3
• InChIKey: VDQCOMCCBIWALI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280096
• PubChem CID: 51052171

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0582867
• LogD (pH = 7.4): 3.488577
• Log P: 3.498061
• 摩尔折射率: 129.2302 cm^3
• 极化性: 48.77023 Å^3
• 极化表面积: 83.53 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