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

• ChemBase编号: 313298
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: n1c(c2noc(c2)CCC)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: CCCc1onc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C15H13N5O2/c1-2-3-10-7-13(19-21-10)15-18-14(20-22-15)9-4-5-11-12(6-9)17-8-16-11/h4-8H,2-3H2,1H3,(H,16,17)
• InChIKey: VKFAXSXSAVXOCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.503449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1627026
• LogD (pH = 7.4): 3.4124854
• Log P: 3.4172335
• 摩尔折射率: 101.442 cm^3
• 极化性: 31.770164 Å^3
• 极化表面积: 93.63 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.65
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 4