5-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazole

• ChemBase编号: 6329
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: o1nc(C)cc1CCCCCCCOc1ccc(cc1)C1=NCCO1
• Canonical SMILES: Cc1noc(c1)CCCCCCCOc1ccc(cc1)C1=NCCO1
• InChI: InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3
• InChIKey: FKLJPTJMIBLJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazole
• IUPAC传统名: compound IV
• 别名: 5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE

登记号

• PubChem SID: 162103473
• PubChem CID: 55717

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1335196
• LogD (pH = 7.4): 4.146615
• Log P: 4.1467843
• 摩尔折射率: 98.2378 cm^3
• 极化性: 37.352684 Å^3
• 极化表面积: 56.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.73
• LOG S: -4.43
• 溶解度: 1.29e-02 g/l

详细说明

DrugBank - DB08726

Drug information: experimental