methyl (2E)-3-oxo-2-{2-oxo-2-[4-(trifluoromethyl)phenyl]ethylidene}-1,2,3,4-tetrahydroquinoxaline-6-carboxylate

• ChemBase编号: 71126
• 分子式: C19H13F3N2O4
• 平均质量: 390.3127296
• 单一同位素质量: 390.08274157
• SMILES: [nH]1/c(=C/C(=O)c2ccc(cc2)C(F)(F)F)/c(=O)[nH]c2cc(ccc12)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(=O)/c(=C\C(=O)c1ccc(cc1)C(F)(F)F)/[nH]2
• InChI: InChI=1S/C19H13F3N2O4/c1-28-18(27)11-4-7-13-14(8-11)24-17(26)15(23-13)9-16(25)10-2-5-12(6-3-10)19(20,21)22/h2-9,23H,1H3,(H,24,26)/b15-9+
• InChIKey: IWXIMLPEUGWLFE-OQLLNIDSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2E)-3-oxo-2-{2-oxo-2-[4-(trifluoromethyl)phenyl]ethylidene}-1,2,3,4-tetrahydroquinoxaline-6-carboxylate
• IUPAC传统名: methyl (2E)-3-oxo-2-{2-oxo-2-[4-(trifluoromethyl)phenyl]ethylidene}-1,4-dihydroquinoxaline-6-carboxylate
• 别名: 3-Oxo-2-[2-oxo-2-(4-trifluoromethyl-phenyl)-ethylidene]-1,2,3,4-tetrahydro-quinoxaline-6-carboxylic acid methyl ester

登记号

• PubChem SID: 162103528
• PubChem CID: 71299833

理论计算性质

• Acid pKa: 10.592509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.971347
• LogD (pH = 7.4): 2.9710858
• Log P: 2.9713504
• 摩尔折射率: 98.6003 cm^3
• 极化性: 34.326077 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false