N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 564276
• 分子式: C11H9N5O3
• 平均质量: 259.22086
• 单一同位素质量: 259.07053917
• SMILES: c1(cc(no1)CNC(=O)c1[nH]nnc1)c1occc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C11H9N5O3/c17-11(8-6-13-16-14-8)12-5-7-4-10(19-15-7)9-2-1-3-18-9/h1-4,6H,5H2,(H,12,17)(H,13,14,16)
• InChIKey: XAFXOQXTKQYDIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.155705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39552402
• LogD (pH = 7.4): -1.4244728
• Log P: -0.311165
• 摩尔折射率: 64.892 cm^3
• 极化性: 24.450417 Å^3
• 极化表面积: 109.84 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: 2
• Log P: 0.04
• LOG S: -2.44
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 4