(5S)-5-(2,4-difluorophenyl)-5-methyl-3-(phenylamino)-1,3-oxazolidine-2,4-dione

• ChemBase编号: 5399
• 分子式: C16H12F2N2O3
• 平均质量: 318.2748864
• 单一同位素质量: 318.08159869
• SMILES: Fc1cc(F)ccc1[C@]1(C)OC(=O)N(C1=O)Nc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)[C@]1(C)OC(=O)N(C1=O)Nc1ccccc1
• InChI: InChI=1S/C16H12F2N2O3/c1-16(12-8-7-10(17)9-13(12)18)14(21)20(15(22)23-16)19-11-5-3-2-4-6-11/h2-9,19H,1H3/t16-/m0/s1
• InChIKey: OZZFJGCAYWBVBI-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-(2,4-difluorophenyl)-5-methyl-3-(phenylamino)-1,3-oxazolidine-2,4-dione
• IUPAC传统名: (5S)-5-(2,4-difluorophenyl)-5-methyl-3-(phenylamino)-1,3-oxazolidine-2,4-dione
• 别名: (5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZOLIDINE-2,4-DIONE

登记号

• PubChem SID: 99444234; 160968828
• PubChem CID: 9547935

理论计算性质

JChem

• Acid pKa: 14.256765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0357423
• LogD (pH = 7.4): 4.0357423
• Log P: 4.0357423
• 摩尔折射率: 78.2809 cm^3
• 极化性: 29.137442 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.44
• LOG S: -4.34
• 溶解度: 1.45e-02 g/l

详细说明

DrugBank - DB07763

Drug information: experimental