4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}thiomorpholine

• ChemBase编号: 426102
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCSCC1
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN1CCSCC1
• InChI: InChI=1S/C16H20N2OS/c1-12-4-3-5-14(10-12)16-17-15(13(2)19-16)11-18-6-8-20-9-7-18/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: PSJUZYMAJHREIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}thiomorpholine
• 别名: 4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4664183
• LogD (pH = 7.4): 2.8723037
• Log P: 3.0369177
• 摩尔折射率: 95.4405 cm^3
• 极化性: 33.188847 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.27
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3