5-{5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

• ChemBase编号: 6323
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: o1nc(C)cc1CCCCCOc1ccc(cc1)C1=NCCO1
• Canonical SMILES: Cc1noc(c1)CCCCCOc1ccc(cc1)C1=NCCO1
• InChI: InChI=1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3
• InChIKey: IWZDYGHUSXWPPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole
• IUPAC传统名: win VI
• 别名: 5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE

登记号

• PubChem SID: 162103376
• PubChem CID: 1786

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2443824
• LogD (pH = 7.4): 3.2574775
• Log P: 3.257647
• 摩尔折射率: 89.0358 cm^3
• 极化性: 33.674313 Å^3
• 极化表面积: 56.85 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: 3.93
• LOG S: -4.06
• 溶解度: 2.73e-02 g/l

详细说明

DrugBank - DB08720

Drug information: experimental