5-acetyl-8-{[2-(trifluoromethyl)phenyl]methoxy}-1,2-dihydroquinolin-2-one

• ChemBase编号: 97655
• 分子式: C19H14F3NO3
• 平均质量: 361.3145696
• 单一同位素质量: 361.09257797
• SMILES: [nH]1c2c(ccc(c2ccc1=O)C(=O)C)OCc1c(cccc1)C(F)(F)F
• Canonical SMILES: CC(=O)c1ccc(c2c1ccc(=O)[nH]2)OCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H14F3NO3/c1-11(24)13-6-8-16(18-14(13)7-9-17(25)23-18)26-10-12-4-2-3-5-15(12)19(20,21)22/h2-9H,10H2,1H3,(H,23,25)
• InChIKey: HBOJVVNPSBQYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-8-{[2-(trifluoromethyl)phenyl]methoxy}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 5-acetyl-8-{[2-(trifluoromethyl)phenyl]methoxy}-1H-quinolin-2-one
• 别名: 5-acetyl-8-{[2-(trifluoromethyl)phenyl]methoxy}-1,2-dihydroquinolin-2-one; 5-Acetyl-1,2-dihydro-2-oxo-8-{[2-(trifluoromethyl)benzyl]oxy}quinoline; 2-{[(5-Acetyl-1,2-dihydro-2-oxoquinolin-8-yl)oxy]methyl}benzotrifluoride; 5-Acetyl-8-{[2-(trifluoromethyl)benzyl]oxy}quinolin-2(1H)-one

登记号

• MDL号: MFCD19381760
• PubChem SID: 162084240
• PubChem CID: 66545166

理论计算性质

• Acid pKa: 12.249254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.59944
• LogD (pH = 7.4): 3.5994344
• Log P: 3.59944
• 摩尔折射率: 92.7315 cm^3
• 极化性: 33.075783 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 198 - 200 °C; 198-200°C

安全信息

• 保存注意事项: Harmful/Irritant/Air Sensitive/Store under Argon

产品相关信息

• 纯度: >95%