4-methyl-3-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 420825
• 分子式: C17H13F3N4O2
• 平均质量: 362.3059296
• 单一同位素质量: 362.09906034
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H13F3N4O2/c1-24-12-7-3-2-6-11(12)22-13(16(24)26)15(25)23-14(17(18,19)20)10-5-4-8-21-9-10/h2-9,14H,1H3,(H,23,25)
• InChIKey: PVDLSEIQAXJIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 4-methyl-3-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]quinoxaline-2-carboxamide
• 别名: 4-methyl-3-oxo-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.63492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9296317
• LogD (pH = 7.4): 1.9684138
• Log P: 1.9910129
• 摩尔折射率: 88.1603 cm^3
• 极化性: 31.818007 Å^3
• 极化表面积: 74.66 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: 1.47
• LOG S: -1.8
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4