1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 486064
• 分子式: C17H12F4N2O
• 平均质量: 336.2835928
• 单一同位素质量: 336.08857589
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1cc(C(F)(F)F)c(cc1)F
• Canonical SMILES: Fc1ccc(cc1C(F)(F)F)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C17H12F4N2O/c1-10-16(24)23(15-5-3-2-4-14(15)22-10)9-11-6-7-13(18)12(8-11)17(19,20)21/h2-8H,9H2,1H3
• InChIKey: YXSRPQXDZAVNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methylquinoxalin-2-one
• 别名: 1-[4-fluoro-3-(trifluoromethyl)benzyl]-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8380284
• LogD (pH = 7.4): 3.8380446
• Log P: 3.838045
• 摩尔折射率: 82.8732 cm^3
• 极化性: 29.289797 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.13
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3