4-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,3-oxazole

• ChemBase编号: 6318
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: o1nc(C)cc1CCCOc1c(C)cc(cc1C)c1coc(n1)C
• Canonical SMILES: Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1coc(n1)C
• InChI: InChI=1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3
• InChIKey: SLPKYEWAKMNCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,3-oxazole
• IUPAC传统名: 4-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,3-oxazole
• 别名: 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL

登记号

• PubChem SID: 162103374
• PubChem CID: 448138

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6580982
• LogD (pH = 7.4): 3.6581604
• Log P: 3.6581614
• 摩尔折射率: 92.5515 cm^3
• 极化性: 36.009846 Å^3
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.46
• LOG S: -4.1
• 溶解度: 2.59e-02 g/l

详细说明

DrugBank - DB08715

Drug information: experimental