2-(difluoromethoxy)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 745298
• 分子式: C11H10F2N4O3
• 平均质量: 284.2189064
• 单一同位素质量: 284.07209664
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1C(=O)NCc1n[nH]c(=O)[nH]1)F
• InChI: InChI=1S/C11H10F2N4O3/c12-10(13)20-7-4-2-1-3-6(7)9(18)14-5-8-15-11(19)17-16-8/h1-4,10H,5H2,(H,14,18)(H2,15,16,17,19)
• InChIKey: QAYXHXXMQRJNNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(difluoromethoxy)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 2-(difluoromethoxy)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 2-(difluoromethoxy)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.9294834
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9566287
• LogD (pH = 7.4): 0.8552337
• Log P: 0.95811975
• 摩尔折射率: 63.1117 cm^3
• 极化性: 23.34863 Å^3
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.76
• LOG S: -1.93
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5