6,7-dimethoxy-1-[3-(trifluoromethyl)phenoxymethyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 113590
• 分子式: C19H20F3NO3
• 平均质量: 367.3622096
• 单一同位素质量: 367.13952817
• SMILES: C(c1cc(OCC2c3cc(c(cc3CCN2)OC)OC)ccc1)(F)(F)F
• Canonical SMILES: COc1cc2CCNC(c2cc1OC)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3NO3/c1-24-17-8-12-6-7-23-16(15(12)10-18(17)25-2)11-26-14-5-3-4-13(9-14)19(20,21)22/h3-5,8-10,16,23H,6-7,11H2,1-2H3
• InChIKey: WMJQESNBADGPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-[3-(trifluoromethyl)phenoxymethyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-1-[3-(trifluoromethyl)phenoxymethyl]-1,2,3,4-tetrahydroisoquinoline
• 别名: 6,7-Dimethoxy-1-{[3-(trifluoromethyl)phenoxy]methyl}- 1,2,3,4-tetrahydroisoquinoline

登记号

• MDL号: MFCD04440704
• PubChem SID: 162098573
• PubChem CID: 2770927

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9492924
• LogD (pH = 7.4): 2.5757813
• Log P: 3.8378057
• 摩尔折射率: 91.7381 cm^3
• 极化性: 34.75975 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 3.9935

产品相关信息

• 纯度: 95+%