5-{2-fluoro-5-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl]phenyl}-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 1780
• 分子式: C21H16FNO7
• 平均质量: 413.3526432
• 单一同位素质量: 413.09108008
• SMILES: c1(c(cc(cc1)/C=C/COc1cccc(c1C(=O)OC)O)c1onc(c1)C(=O)O)F
• Canonical SMILES: COC(=O)c1c(OC/C=C/c2ccc(c(c2)c2onc(c2)C(=O)O)F)cccc1O
• InChI: InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+
• InChIKey: QKHWJUMLYAYZFS-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-fluoro-5-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl]phenyl}-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: @compound 9
• 别名: 5-{2-fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid; Compound 9

登记号

• PubChem SID: 160965236; 46506116
• PubChem CID: 447994

理论计算性质

JChem

• Acid pKa: 3.903953
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0158746
• LogD (pH = 7.4): 1.4044528
• Log P: 4.617782
• 摩尔折射率: 105.0149 cm^3
• 极化性: 40.01865 Å^3
• 极化表面积: 119.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.29
• LOG S: -4.09
• 溶解度: 3.37e-02 g/l

详细说明

DrugBank - DB02014

Drug information: experimental