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

• ChemBase编号: 193867
• 分子式: C28H29NO5
• 平均质量: 459.53356
• 单一同位素质量: 459.20457303
• SMILES: N1(C(=O)Cc2c(C1c1ccccc1)cc(c(c2)OCC)OCC)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)Cc2c(C1c1ccccc1)cc(c(c2)OCC)OCC
• InChI: InChI=1S/C28H29NO5/c1-4-32-24-16-21-17-26(30)29(22-14-12-20(13-15-22)28(31)34-6-3)27(19-10-8-7-9-11-19)23(21)18-25(24)33-5-2/h7-16,18,27H,4-6,17H2,1-3H3
• InChIKey: CYHFRTNOMZSQPN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249777
• PubChem CID: 3517833

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2033877
• LogD (pH = 7.4): 5.2033877
• Log P: 5.2033877
• 摩尔折射率: 130.7937 cm^3
• 极化性: 50.47432 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 9
• 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