N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 531446
• 分子式: C13H11N5O2
• 平均质量: 269.25874
• 单一同位素质量: 269.09127462
• SMILES: n1c(occ1CNC(=O)c1[nH]nnc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C13H11N5O2/c19-12(11-7-15-18-17-11)14-6-10-8-20-13(16-10)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,14,19)(H,15,17,18)
• InChIKey: QYZCIHAGSZUOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.155712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5791195
• LogD (pH = 7.4): -0.4498246
• Log P: 0.6634781
• 摩尔折射率: 81.8564 cm^3
• 极化性: 26.827946 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.1
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4