ethyl 6-bromo-2-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

• ChemBase编号: 811943
• 分子式: C18H17BrFNO2
• 平均质量: 378.2354832
• 单一同位素质量: 377.04266901
• SMILES: c1cc2c(cc1Br)CCN(C2C(=O)OCC)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)C1N(CCc2c1ccc(c2)Br)c1ccc(cc1)F
• InChI: InChI=1S/C18H17BrFNO2/c1-2-23-18(22)17-16-8-3-13(19)11-12(16)9-10-21(17)15-6-4-14(20)5-7-15/h3-8,11,17H,2,9-10H2,1H3
• InChIKey: ZAMMVVLIMMMOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-bromo-2-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• IUPAC传统名: ethyl 6-bromo-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
• 别名: ETHYL 2-(4-FLUORO-PHENYL)-6-BROMO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLATE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9497476
• LogD (pH = 7.4): 4.9497476
• Log P: 4.9497476
• 摩尔折射率: 91.5956 cm^3
• 极化性: 34.535374 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%