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

• ChemBase编号: 198546
• 分子式: C28H29NO6
• 平均质量: 475.53296
• 单一同位素质量: 475.19948765
• SMILES: N1(C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OCC)OCC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)N(C2c1ccc(cc1)OC)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C28H29NO6/c1-5-34-24-15-20-16-26(30)29(21-11-7-19(8-12-21)28(31)33-4)27(23(20)17-25(24)35-6-2)18-9-13-22(32-3)14-10-18/h7-15,17,27H,5-6,16H2,1-4H3
• InChIKey: DWRXWRJWLYVXBP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254456
• PubChem CID: 3765061

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6889086
• LogD (pH = 7.4): 4.6889086
• Log P: 4.6889086
• 摩尔折射率: 132.5083 cm^3
• 极化性: 51.153893 Å^3
• 极化表面积: 74.3 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