methyl 5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]furan-2-carboxylate

• ChemBase编号: 211337
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c1(oc(cc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H21NO5/c1-21-16-8-12-6-7-19(10-13(12)9-17(16)22-2)11-14-4-5-15(24-14)18(20)23-3/h4-5,8-9H,6-7,10-11H2,1-3H3
• InChIKey: RYMVBMUYVYGZAQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267247
• PubChem CID: 4838124

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1046427
• LogD (pH = 7.4): 2.2650878
• Log P: 2.3473864
• 摩尔折射率: 89.743 cm^3
• 极化性: 34.35723 Å^3
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 6
• 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