N-methyl-5-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 779821
• 分子式: C11H14N6O3
• 平均质量: 278.26726
• 单一同位素质量: 278.11273834
• SMILES: c1(nc(on1)Cn1nnc(c1)C1COCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C11H14N6O3/c1-12-11(18)10-13-9(20-15-10)5-17-4-8(14-16-17)7-2-3-19-6-7/h4,7H,2-3,5-6H2,1H3,(H,12,18)
• InChIKey: AKSURYNIGWOZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-{[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.689361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.532447
• LogD (pH = 7.4): -0.5324459
• Log P: -0.5324438
• 摩尔折射率: 80.0973 cm^3
• 极化性: 24.911627 Å^3
• 极化表面积: 107.96 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: 7
• 质子供体: 1
• Log P: -1.55
• LOG S: -1.22
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 4