5-{3-[2-(2-phenyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 716604
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(nc(oc1)c1ccccc1)c1n(ccn1)CCCc1nnn[nH]1
• Canonical SMILES: c1ccc(cc1)c1occ(n1)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C16H15N7O/c1-2-5-12(6-3-1)16-18-13(11-24-16)15-17-8-10-23(15)9-4-7-14-19-21-22-20-14/h1-3,5-6,8,10-11H,4,7,9H2,(H,19,20,21,22)
• InChIKey: ICJOXLXEETYXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2-phenyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{3-[2-(2-phenyl-1,3-oxazol-4-yl)imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{3-[2-(2-phenyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]propyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 5.114995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4628383
• LogD (pH = 7.4): 0.4965935
• Log P: 1.6355771
• 摩尔折射率: 110.1047 cm^3
• 极化性: 33.710556 Å^3
• 极化表面积: 98.31 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.42
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6