ethyl 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate

• ChemBase编号: 187454
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: N1(C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OC)OC)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H27NO6/c1-5-34-27(30)18-6-10-20(11-7-18)28-25(29)15-19-14-23(32-3)24(33-4)16-22(19)26(28)17-8-12-21(31-2)13-9-17/h6-14,16,26H,5,15H2,1-4H3
• InChIKey: PJXNXWDXXZCELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate
• IUPAC传统名: ethyl 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate

登记号

• PubChem SID: 164243364
• PubChem CID: 4584961

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.332101
• LogD (pH = 7.4): 4.332101
• Log P: 4.332101
• 摩尔折射率: 127.7597 cm^3
• 极化性: 49.314537 Å^3
• 极化表面积: 74.3 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