N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-phenoxybenzamide

• ChemBase编号: 590834
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1c(Oc2ccccc2)cccc1)C
• Canonical SMILES: O=C(c1ccccc1Oc1ccccc1)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H16N4O3/c1-11(15-19-17(23)21-20-15)18-16(22)13-9-5-6-10-14(13)24-12-7-3-2-4-8-12/h2-11H,1H3,(H,18,22)(H2,19,20,21,23)
• InChIKey: ZUJDYFIJRIJJOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382449
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.257558
• LogD (pH = 7.4): 2.218453
• Log P: 2.2580843
• 摩尔折射率: 87.3743 cm^3
• 极化性: 33.223263 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: 1.4
• LOG S: -2.76
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5