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

• ChemBase编号: 5413
• 分子式: C22H18N2O4
• 平均质量: 374.38932
• 单一同位素质量: 374.12665707
• SMILES: O=C1N(Nc2ccccc2)C(=O)O[C@@]1(C)c1ccc(cc1)Oc1ccccc1
• Canonical SMILES: O=C1O[C@@](C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m0/s1
• InChIKey: PCCSBWNGDMYFCW-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione
• IUPAC传统名: (5S)-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione
• 别名: FAMOXADONE

登记号

• PubChem SID: 160968841; 99444249
• PubChem CID: 446845

理论计算性质

JChem

• Acid pKa: 14.257104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2506256
• LogD (pH = 7.4): 5.2506256
• Log P: 5.2506256
• 摩尔折射率: 104.0889 cm^3
• 极化性: 39.988922 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.81
• LOG S: -5.24
• 溶解度: 2.15e-03 g/l

详细说明

DrugBank - DB07778

Drug information: experimental