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

• ChemBase编号: 540270
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H14N4O3/c1-19-10(8-5-3-2-4-6-8)11(17)13-7-9-14-12(18)16-15-9/h2-6,10H,7H2,1H3,(H,13,17)(H2,14,15,16,18)
• InChIKey: JLMWBPROKKLUOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.413727
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.096676625
• LogD (pH = 7.4): 0.06015569
• Log P: 0.0971662
• 摩尔折射率: 66.7804 cm^3
• 极化性: 25.687365 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: -0.38
• LOG S: -2.1
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5