2-{4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide

• ChemBase编号: 625336
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: n1c(c2nnn(c2)CC(=O)N(CC)CC)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2)CC
• InChI: InChI=1S/C17H18N8O2/c1-3-24(4-2)15(26)9-25-8-14(21-23-25)17-20-16(22-27-17)11-5-6-12-13(7-11)19-10-18-12/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
• InChIKey: TYEOUTIZPHBOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide
• IUPAC传统名: 2-{4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1,2,3-triazol-1-yl}-N,N-diethylacetamide
• 别名: 2-{4-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 11.502998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3719059
• LogD (pH = 7.4): 1.6216817
• Log P: 1.6264296
• 摩尔折射率: 130.1831 cm^3
• 极化性: 38.537617 Å^3
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.68
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 6