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

• ChemBase编号: 645997
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Oc1ccccc1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H14N4O3/c21-15(17-10-14-18-16(22)20-19-14)11-5-4-8-13(9-11)23-12-6-2-1-3-7-12/h1-9H,10H2,(H,17,21)(H2,18,19,20,22)
• InChIKey: NIWYVYRKFYTTJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4136
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6888301
• LogD (pH = 7.4): 1.6522992
• Log P: 1.68932
• 摩尔折射率: 82.8804 cm^3
• 极化性: 31.386581 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: 1.1
• LOG S: -2.4
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5