3-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 732990
• 分子式: C18H14N6O2
• 平均质量: 346.34276
• 单一同位素质量: 346.11782372
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H14N6O2/c25-17(16-18(26)23-14-7-3-2-6-13(14)22-16)20-9-12-5-1-4-8-15(12)24-11-19-10-21-24/h1-8,10-11H,9H2,(H,20,25)(H,23,26)
• InChIKey: QXHWUAUNRMARCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 3-oxo-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-4H-quinoxaline-2-carboxamide
• 别名: 3-oxo-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.981054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7289562
• LogD (pH = 7.4): 1.7289457
• Log P: 1.7290548
• 摩尔折射率: 99.6168 cm^3
• 极化性: 35.871723 Å^3
• 极化表面积: 101.27 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.6
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4