2-(2-bromophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

• ChemBase编号: 245373
• 分子式: C11H12BrNO
• 平均质量: 254.12308
• 单一同位素质量: 253.01022601
• SMILES: C1(=NC(CO1)(C)C)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1C1=NC(CO1)(C)C
• InChI: InChI=1S/C11H12BrNO/c1-11(2)7-14-10(13-11)8-5-3-4-6-9(8)12/h3-6H,7H2,1-2H3
• InChIKey: XLCYXINIUJNTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-bromophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole
• IUPAC传统名: 2-(2-bromophenyl)-4,4-dimethyl-5H-1,3-oxazole
• 别名: 2-(2-bromophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

登记号

• MDL号: MFCD04108263
• PubChem SID: 164301283
• PubChem CID: 289296

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2739866
• LogD (pH = 7.4): 3.2743683
• Log P: 3.274373
• 摩尔折射率: 60.0168 cm^3
• 极化性: 22.975765 Å^3
• 极化表面积: 21.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.344

产品相关信息

• 纯度: 95%