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

• ChemBase编号: 200676
• 分子式: C29H31NO6
• 平均质量: 489.55954
• 单一同位素质量: 489.21513772
• SMILES: N1(C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OCC)OCC)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OCC)OCC
• InChI: InChI=1S/C29H31NO6/c1-5-34-25-16-21-17-27(31)30(22-12-8-20(9-13-22)29(32)36-7-3)28(24(21)18-26(25)35-6-2)19-10-14-23(33-4)15-11-19/h8-16,18,28H,5-7,17H2,1-4H3
• InChIKey: CRDHEFCJGXPHHY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256586
• PubChem CID: 5168430

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.045717
• LogD (pH = 7.4): 5.045717
• Log P: 5.045717
• 摩尔折射率: 137.2569 cm^3
• 极化性: 52.993942 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds