3-[4-benzyl-3-oxo-7-(trifluoromethyl)-3,4-dihydroquinoxalin-2-yl]propanoic acid

• ChemBase编号: 230707
• 分子式: C19H15F3N2O3
• 平均质量: 376.3292096
• 单一同位素质量: 376.10347701
• SMILES: n1(c(=O)c(nc2c1ccc(C(F)(F)F)c2)CCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCc1nc2cc(ccc2n(c1=O)Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N2O3/c20-19(21,22)13-6-8-16-15(10-13)23-14(7-9-17(25)26)18(27)24(16)11-12-4-2-1-3-5-12/h1-6,8,10H,7,9,11H2,(H,25,26)
• InChIKey: XNLWFJQKWREPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-benzyl-3-oxo-7-(trifluoromethyl)-3,4-dihydroquinoxalin-2-yl]propanoic acid
• IUPAC传统名: 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoic acid
• 别名: 3-(4-Benzyl-3-oxo-7-trifluoromethyl-3,4-dihydro-quinoxalin-2-yl)-propionic acid

登记号

• MDL号: MFCD03964648
• PubChem SID: 164286617
• PubChem CID: 2384492

理论计算性质

• Acid pKa: 4.078484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0852332
• LogD (pH = 7.4): 0.4074431
• Log P: 3.5202057
• 摩尔折射率: 93.5501 cm^3
• 极化性: 33.801315 Å^3
• 极化表面积: 69.97 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

• 熔点: 171 - 173°C
• 疏水性(logP): 2.996

产品相关信息

• 纯度: 95%