N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 727853
• 分子式: C13H11N5O2
• 平均质量: 269.25874
• 单一同位素质量: 269.09127462
• SMILES: c1(C(=O)NCc2ccc(n3ncnc3)cc2)oncc1
• Canonical SMILES: O=C(c1ccno1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C13H11N5O2/c19-13(12-5-6-17-20-12)15-7-10-1-3-11(4-2-10)18-9-14-8-16-18/h1-6,8-9H,7H2,(H,15,19)
• InChIKey: YTTJFUWUHBWUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}-1,2-oxazole-5-carboxamide
• 别名: N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.4498205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45578232
• LogD (pH = 7.4): 0.45584515
• Log P: 0.45588067
• 摩尔折射率: 73.501 cm^3
• 极化性: 26.815742 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.2
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4