N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}quinoxaline-5-carboxamide

• ChemBase编号: 384526
• 分子式: C17H11F4N3O
• 平均质量: 349.2823528
• 单一同位素质量: 349.08382487
• SMILES: c1(C(=O)NCc2cc(C(F)(F)F)cc(c2)F)c2nccnc2ccc1
• Canonical SMILES: Fc1cc(CNC(=O)c2cccc3c2nccn3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H11F4N3O/c18-12-7-10(6-11(8-12)17(19,20)21)9-24-16(25)13-2-1-3-14-15(13)23-5-4-22-14/h1-8H,9H2,(H,24,25)
• InChIKey: POQOJTVIIDSUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}quinoxaline-5-carboxamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}quinoxaline-5-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.492172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1184144
• LogD (pH = 7.4): 3.1184182
• Log P: 3.1184182
• 摩尔折射率: 82.2282 cm^3
• 极化性: 31.09354 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.85
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4