2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-1,2-oxazol-3-yl)methoxy]methoxy}ethan-1-ol

• ChemBase编号: 6324
• 分子式: C21H26Cl2N2O6
• 平均质量: 473.34694
• 单一同位素质量: 472.11679192
• SMILES: OCCOCOCc1noc(c1)CCCCCOc1c(cc(cc1Cl)C1=NCCO1)Cl
• Canonical SMILES: OCCOCOCc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
• InChI: InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2
• InChIKey: JLSNWEWWUSOSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-1,2-oxazol-3-yl)methoxy]methoxy}ethan-1-ol
• IUPAC传统名: compound win VIII
• 别名: 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE

登记号

• PubChem SID: 162103459
• PubChem CID: 441047

理论计算性质

JChem

• Acid pKa: 15.115899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6638942
• LogD (pH = 7.4): 3.664629
• Log P: 3.6646383
• 摩尔折射率: 117.2441 cm^3
• 极化性: 45.235054 Å^3
• 极化表面积: 95.54 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.97
• LOG S: -4.2
• 溶解度: 2.97e-02 g/l

详细说明

DrugBank - DB08721

Drug information: experimental