5-[4-(bromomethyl)phenyl]-2-phenyl-1,3-oxazole

• ChemBase编号: 121912
• 分子式: C16H12BrNO
• 平均质量: 314.17658
• 单一同位素质量: 313.01022601
• SMILES: c1(ncc(o1)c1ccc(cc1)CBr)c1ccccc1
• Canonical SMILES: BrCc1ccc(cc1)c1cnc(o1)c1ccccc1
• InChI: InChI=1S/C16H12BrNO/c17-10-12-6-8-13(9-7-12)15-11-18-16(19-15)14-4-2-1-3-5-14/h1-9,11H,10H2
• InChIKey: QBZWFSZJMZNCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(bromomethyl)phenyl]-2-phenyl-1,3-oxazole
• IUPAC传统名: 5-[4-(bromomethyl)phenyl]-2-phenyl-1,3-oxazole
• 别名: 5-(4-(bromomethyl)phenyl)-2-phenyloxazole

登记号

• PubChem SID: 162216265
• PubChem CID: 911489

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2798657
• LogD (pH = 7.4): 4.279871
• Log P: 4.2798715
• 摩尔折射率: 89.7331 cm^3
• 极化性: 31.922379 Å^3
• 极化表面积: 26.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true