N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 714038
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H16N6O3/c23-15(12-10-22(21-19-12)11-5-2-1-3-6-11)17-9-14-18-16(25-20-14)13-7-4-8-24-13/h1-3,5-6,10,13H,4,7-9H2,(H,17,23)
• InChIKey: YDCDVKALBBTCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.235317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4093943
• LogD (pH = 7.4): 1.409337
• Log P: 1.4093951
• 摩尔折射率: 89.2996 cm^3
• 极化性: 33.322433 Å^3
• 极化表面积: 107.96 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: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.84
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 5