methyl 5-[({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)methyl]furan-2-carboxylate

• ChemBase编号: 224123
• 分子式: C24H25NO8
• 平均质量: 455.4572
• 单一同位素质量: 455.15801677
• SMILES: c1(oc(cc1)COc1c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H25NO8/c1-28-21-8-15-6-7-25(11-16(15)9-22(21)29-2)12-18-10-19(26)23(14-31-18)32-13-17-4-5-20(33-17)24(27)30-3/h4-5,8-10,14H,6-7,11-13H2,1-3H3
• InChIKey: XYAHLMPLXIXCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)methyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-[({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)methyl]furan-2-carboxylate

登记号

• PubChem SID: 164280033
• PubChem CID: 51052110

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0385344
• LogD (pH = 7.4): 2.4688246
• Log P: 2.478309
• 摩尔折射率: 121.4986 cm^3
• 极化性: 45.703365 Å^3
• 极化表面积: 96.67 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