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

• ChemBase编号: 494067
• 分子式: C15H16F2N2O2
• 平均质量: 294.2965464
• 单一同位素质量: 294.1179842
• SMILES: n1c(oc(c1CN1CCOCC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(c(o1)C)CN1CCOCC1
• InChI: InChI=1S/C15H16F2N2O2/c1-10-14(9-19-2-4-20-5-3-19)18-15(21-10)11-6-12(16)8-13(17)7-11/h6-8H,2-5,9H2,1H3
• InChIKey: LKBOBLYOPFJCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine
• 别名: 4-{[2-(3,5-difluorophenyl)-5-methyl-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): 1.8008211
• LogD (pH = 7.4): 2.2201371
• Log P: 2.229241
• 摩尔折射率: 84.5465 cm^3
• 极化性: 28.438145 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: 2.19
• LOG S: -1.87
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3