N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]quinoxaline-5-carboxamide

• ChemBase编号: 625707
• 分子式: C16H11F3N4O
• 平均质量: 332.2799496
• 单一同位素质量: 332.08849565
• SMILES: C(=O)(c1c2nccnc2ccc1)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H11F3N4O/c17-16(18,19)14(12-5-1-2-7-20-12)23-15(24)10-4-3-6-11-13(10)22-9-8-21-11/h1-9,14H,(H,23,24)
• InChIKey: LFAAVMPYBFHGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]quinoxaline-5-carboxamide
• 别名: N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.869679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1203856
• LogD (pH = 7.4): 2.115801
• Log P: 2.1287198
• 摩尔折射率: 78.5544 cm^3
• 极化性: 30.487875 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: 2.95
• LOG S: -2.84
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4