5-{5-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 725406
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: n1c(c2nnn(c2)CC2OCCC2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: C1COC(C1)Cn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C16H15N7O2/c1-2-11(24-5-1)7-23-8-14(20-22-23)16-19-15(21-25-16)10-3-4-12-13(6-10)18-9-17-12/h3-4,6,8-9,11H,1-2,5,7H2,(H,17,18)
• InChIKey: UJFMSDIKAIJSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{5-[1-(oxolan-2-ylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• 别名: 5-{5-[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7856153
• LogD (pH = 7.4): 2.035391
• Log P: 2.040139
• 摩尔折射率: 121.2404 cm^3
• 极化性: 35.369602 Å^3
• 极化表面积: 107.54 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: 0.72
• LOG S: -2.27
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 4