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

• ChemBase编号: 224163
• 分子式: C20H23NO7
• 平均质量: 389.39912
• 单一同位素质量: 389.14745208
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H23NO7/c1-24-17-6-13-4-5-21(9-14(13)7-18(17)25-2)10-15-8-16(22)19(11-27-15)28-12-20(23)26-3/h6-8,11H,4-5,9-10,12H2,1-3H3
• InChIKey: ATMMKWZDJOQDPM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280073
• PubChem CID: 51052148

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.95421404
• LogD (pH = 7.4): 1.3845041
• Log P: 1.3939884
• 摩尔折射率: 103.446 cm^3
• 极化性: 39.255905 Å^3
• 极化表面积: 83.53 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