5-[5-(2,4-difluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 755545
• 分子式: C16H10F2N4O2
• 平均质量: 328.2730064
• 单一同位素质量: 328.07718202
• SMILES: n1c(noc1COc1c(cc(cc1)F)F)c1cc2nc[nH]c2cc1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C16H10F2N4O2/c17-10-2-4-14(11(18)6-10)23-7-15-21-16(22-24-15)9-1-3-12-13(5-9)20-8-19-12/h1-6,8H,7H2,(H,19,20)
• InChIKey: LHDGMBVLWAYHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2,4-difluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-[5-(2,4-difluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• 别名: 5-{5-[(2,4-difluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.504868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1809857
• LogD (pH = 7.4): 3.430929
• Log P: 3.435681
• 摩尔折射率: 91.8313 cm^3
• 极化性: 31.518774 Å^3
• 极化表面积: 76.83 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.34
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4