2,6-difluoro-4-methoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 728897
• 分子式: C12H12F2N4O3
• 平均质量: 298.2454864
• 单一同位素质量: 298.0877467
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1c(cc(cc1F)OC)F)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H12F2N4O3/c1-5(10-16-12(20)18-17-10)15-11(19)9-7(13)3-6(21-2)4-8(9)14/h3-5H,1-2H3,(H,15,19)(H2,16,17,18,20)
• InChIKey: DUSBRZNJQRCNJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-4-methoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 2,6-difluoro-4-methoxy-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 2,6-difluoro-4-methoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.899136
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8839309
• LogD (pH = 7.4): 0.7762132
• Log P: 0.88552964
• 摩尔折射率: 68.0295 cm^3
• 极化性: 25.086197 Å^3
• 极化表面积: 91.82 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: 3
• Log P: -0.85
• LOG S: -1.96
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 4