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

• ChemBase编号: 564100
• 分子式: C19H14N4O2
• 平均质量: 330.34006
• 单一同位素质量: 330.11167571
• SMILES: c1(c2c(c3c(o2)ccc(c3)C)C)nc(no1)c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H14N4O2/c1-10-3-6-16-13(7-10)11(2)17(24-16)19-22-18(23-25-19)12-4-5-14-15(8-12)21-9-20-14/h3-9H,1-2H3,(H,20,21)
• InChIKey: VKSJAHNSCBCXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-[5-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• 别名: 5-[5-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.503494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3929257
• LogD (pH = 7.4): 4.6426997
• Log P: 4.647447
• 摩尔折射率: 114.8983 cm^3
• 极化性: 38.2888 Å^3
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.4
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 2