2-(furan-2-yl)-2-oxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

• ChemBase编号: 514293
• 分子式: C15H12N4O3
• 平均质量: 296.28078
• 单一同位素质量: 296.09094026
• SMILES: n1c(n[nH]c1CNC(=O)C(=O)c1occc1)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccco1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C15H12N4O3/c20-13(11-7-4-8-22-11)15(21)16-9-12-17-14(19-18-12)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,21)(H,17,18,19)
• InChIKey: NEIHTKYPPVYMRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.050228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7243029
• LogD (pH = 7.4): 1.6405257
• Log P: 1.7254983
• 摩尔折射率: 89.5777 cm^3
• 极化性: 29.804308 Å^3
• 极化表面积: 100.88 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.27
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5