(4Z)-4-(ethoxymethylidene)-2-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase编号: 230713
• 分子式: C19H14F3NO3
• 平均质量: 361.3145696
• 单一同位素质量: 361.09257797
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2cccc(c2)C(F)(F)F)C(=O)c2c1cccc2
• InChI: InChI=1S/C19H14F3NO3/c1-2-26-11-16-14-8-3-4-9-15(14)17(24)23(18(16)25)13-7-5-6-12(10-13)19(20,21)22/h3-11H,2H2,1H3/b16-11-
• InChIKey: MNKBUXYWTDGDDQ-WJDWOHSUSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-4-(ethoxymethylidene)-2-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC传统名: (4Z)-4-(ethoxymethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
• 别名: 4-Ethoxymethylene-2-(3-trifluoromethyl-phenyl)-4H-isoquinoline-1,3-dione

登记号

• MDL号: MFCD03658054
• PubChem SID: 164286623
• PubChem CID: 2339357

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9023337
• LogD (pH = 7.4): 3.9023352
• Log P: 3.9023352
• 摩尔折射率: 89.8696 cm^3
• 极化性: 33.076485 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 194 - 196°C
• 疏水性(logP): 4.397

产品相关信息

• 纯度: 95%