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

• ChemBase编号: 811941
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: c1cc2c(cc1OC)CCN(C2C(=O)OCC)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)C1N(CCc2c1ccc(c2)OC)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO3/c1-3-24-19(22)18-17-9-8-16(23-2)12-13(17)10-11-21(18)15-6-4-14(20)5-7-15/h4-9,12,18H,3,10-11H2,1-2H3
• InChIKey: UPAUPKRIKIUCQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0233235
• LogD (pH = 7.4): 4.0233235
• Log P: 4.0233235
• 摩尔折射率: 90.436 cm^3
• 极化性: 34.24982 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%