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

• ChemBase编号: 654600
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c1(nc(c(o1)C)CN1CCOCC1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCOCC1)c1ccccc1C
• InChI: InChI=1S/C16H20N2O2/c1-12-5-3-4-6-14(12)16-17-15(13(2)20-16)11-18-7-9-19-10-8-18/h3-6H,7-11H2,1-2H3
• InChIKey: MCIUSWMPXGYTOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9622439
• LogD (pH = 7.4): 2.4457788
• Log P: 2.4572585
• 摩尔折射率: 89.1549 cm^3
• 极化性: 30.80791 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -1.27
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3