2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]-2,5-dihydro-1,2-oxazol-5-one

• ChemBase编号: 6011
• 分子式: C22H18FN3O5
• 平均质量: 423.3938232
• 单一同位素质量: 423.12304891
• SMILES: c1(n(oc(=O)c1c1ccc(cc1)F)COCC)c1ccnc(n1)Oc1ccccc1O
• Canonical SMILES: CCOCn1oc(=O)c(c1c1ccnc(n1)Oc1ccccc1O)c1ccc(cc1)F
• InChI: InChI=1S/C22H18FN3O5/c1-2-29-13-26-20(19(21(28)31-26)14-7-9-15(23)10-8-14)16-11-12-24-22(25-16)30-18-6-4-3-5-17(18)27/h3-12,27H,2,13H2,1H3
• InChIKey: ZSOXFJURLPCSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]-2,5-dihydro-1,2-oxazol-5-one
• IUPAC传统名: 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one
• 别名: 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE

登记号

• PubChem SID: 99444866; 160969436
• PubChem CID: 4369443

理论计算性质

JChem

• Acid pKa: 8.2137165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7300677
• LogD (pH = 7.4): 3.6693356
• Log P: 3.7309008
• 摩尔折射率: 109.3868 cm^3
• 极化性: 41.61155 Å^3
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.98
• LOG S: -3.85
• 溶解度: 5.99e-02 g/l

详细说明

DrugBank - DB08395

Drug information: experimental