2,3-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]quinoxaline-6-carboxamide

• ChemBase编号: 394616
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: N(C(=O)c1cc2nc(c(nc2cc1)C)C)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H15F3N4O/c1-10-11(2)24-15-8-12(5-6-14(15)23-10)17(26)25-16(18(19,20)21)13-4-3-7-22-9-13/h3-9,16H,1-2H3,(H,25,26)
• InChIKey: WBOJUWBRLYONBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.682607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0966704
• LogD (pH = 7.4): 2.1569593
• Log P: 2.157799
• 摩尔折射率: 88.1845 cm^3
• 极化性: 33.981285 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.89
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4