2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 233477
• 分子式: C17H14F3N3O2
• 平均质量: 349.3071696
• 单一同位素质量: 349.10381136
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1Nc2ccccc2NC1=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N3O2/c18-17(19,20)10-4-3-5-11(8-10)21-15(24)9-14-16(25)23-13-7-2-1-6-12(13)22-14/h1-8,14,22H,9H2,(H,21,24)(H,23,25)
• InChIKey: IJBHZPOQIXBQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
• 别名: 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

登记号

• MDL号: MFCD00709408
• PubChem SID: 164289387
• PubChem CID: 2859537

理论计算性质

• Acid pKa: 13.021482
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.624128
• LogD (pH = 7.4): 2.6241646
• Log P: 2.624166
• 摩尔折射率: 89.336 cm^3
• 极化性: 31.234426 Å^3
• 极化表面积: 70.23 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: -°C
• 疏水性(logP): 2.86

产品相关信息

• 纯度: 95%