1-methyl-3-phenyl-5-(trifluoromethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 810538
• 分子式: C17H12F3NO
• 平均质量: 303.2784896
• 单一同位素质量: 303.08709867
• SMILES: c1cc2c(c(c1)C(F)(F)F)c(=O)c(cn2C)c1ccccc1
• Canonical SMILES: O=c1c(cn(c2c1c(ccc2)C(F)(F)F)C)c1ccccc1
• InChI: InChI=1S/C17H12F3NO/c1-21-10-12(11-6-3-2-4-7-11)16(22)15-13(17(18,19)20)8-5-9-14(15)21/h2-10H,1H3
• InChIKey: LIRIZWODPYKKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-5-(trifluoromethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-methyl-3-phenyl-5-(trifluoromethyl)quinolin-4-one
• 别名: 1-METHYL-3-PHENYL-5-TRIFLUOROMETHYL-1H-QUINOLIN-4-ONE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.331771
• LogD (pH = 7.4): 4.331798
• Log P: 4.3317986
• 摩尔折射率: 79.6793 cm^3
• 极化性: 28.563555 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%