3-methyl-1-(4,4,4-trifluorobutyl)-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 822382
• 分子式: C13H13F3N2O
• 平均质量: 270.2503296
• 单一同位素质量: 270.09799771
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCCC(F)(F)F
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)CCCC(F)(F)F
• InChI: InChI=1S/C13H13F3N2O/c1-9-12(19)18(8-4-7-13(14,15)16)11-6-3-2-5-10(11)17-9/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: IHLIIQDLBIXVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4,4,4-trifluorobutyl)-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-(4,4,4-trifluorobutyl)quinoxalin-2-one
• 别名: 3-methyl-1-(4,4,4-trifluorobutyl)quinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.607065
• LogD (pH = 7.4): 2.6070817
• Log P: 2.607082
• 摩尔折射率: 66.7274 cm^3
• 极化性: 23.706978 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.63
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 4