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

• ChemBase编号: 628925
• 分子式: C16H11F3N4O
• 平均质量: 332.2799496
• 单一同位素质量: 332.08849565
• SMILES: N(C(=O)c1cc2nccnc2cc1)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H11F3N4O/c17-16(18,19)14(11-2-1-5-20-9-11)23-15(24)10-3-4-12-13(8-10)22-7-6-21-12/h1-9,14H,(H,23,24)
• InChIKey: BBUSUYUEAAEQIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8339887
• LogD (pH = 7.4): 1.8942196
• Log P: 1.8950588
• 摩尔折射率: 79.0015 cm^3
• 极化性: 30.482697 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: 1.85
• LOG S: -1.9
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4