(4S,5R)-4-(fluoromethyl)-5-(4-methanesulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole

• ChemBase编号: 169152
• 分子式: C17H16FNO3S
• 平均质量: 333.3772432
• 单一同位素质量: 333.0834926
• SMILES: O1[C@@H]([C@H](N=C1c1ccccc1)CF)c1ccc(cc1)S(=O)(=O)C
• Canonical SMILES: FC[C@H]1N=C(O[C@@H]1c1ccc(cc1)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C17H16FNO3S/c1-23(20,21)14-9-7-12(8-10-14)16-15(11-18)19-17(22-16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1
• InChIKey: AMZCJDBNQOWJJF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (4S,5R)-4-(fluoromethyl)-5-(4-methanesulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
• IUPAC传统名: (4S,5R)-4-(fluoromethyl)-5-(4-methanesulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
• 别名: (4S-trans)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyloxazole; (4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyloxazole

登记号

• CAS号: 126428-97-5
• PubChem SID: 162263284
• PubChem CID: 11088910

理论计算性质

• Acid pKa: 14.745109
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6937177
• LogD (pH = 7.4): 2.6937735
• Log P: 2.6937742
• 摩尔折射率: 85.8938 cm^3
• 极化性: 33.645687 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F593640

An intermediate used in the synthesis of Florfenicol (F405750) and its analogues.