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

• ChemBase编号: 472654
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C20H28N2O3S/c1-15-19(14-22-10-8-17(9-11-22)24-13-12-23-2)21-20(25-15)16-4-6-18(26-3)7-5-16/h4-7,17H,8-14H2,1-3H3
• InChIKey: LEDXSAZJEBLYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethoxy)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine
• IUPAC传统名: 4-(2-methoxyethoxy)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine
• 别名: 4-(2-methoxyethoxy)-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): 0.46471024
• LogD (pH = 7.4): 2.1863637
• Log P: 2.704765
• 摩尔折射率: 117.3171 cm^3
• 极化性: 41.98464 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.26
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6