4-(2-methoxyphenoxy)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine

• ChemBase编号: 559838
• 分子式: C24H28N2O3S
• 平均质量: 424.55572
• 单一同位素质量: 424.18206377
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C24H28N2O3S/c1-17-21(25-24(28-17)18-8-10-20(30-3)11-9-18)16-26-14-12-19(13-15-26)29-23-7-5-4-6-22(23)27-2/h4-11,19H,12-16H2,1-3H3
• InChIKey: OVJMHCYZXRUEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine
• 别名: 4-(2-methoxyphenoxy)-1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4234262
• LogD (pH = 7.4): 4.00099
• Log P: 4.2850947
• 摩尔折射率: 132.2455 cm^3
• 极化性: 47.87318 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.03
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5