2-[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]ethan-1-ol

• ChemBase编号: 477687
• 分子式: C15H17F3N2O2
• 平均质量: 314.3028896
• 单一同位素质量: 314.12421245
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(CCO)C
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H17F3N2O2/c1-10-13(9-20(2)6-7-21)19-14(22-10)11-4-3-5-12(8-11)15(16,17)18/h3-5,8,21H,6-7,9H2,1-2H3
• InChIKey: BUXALGFKCAGAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]ethanol
• 别名: 2-[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56222624
• LogD (pH = 7.4): 2.1010346
• Log P: 2.3500838
• 摩尔折射率: 87.3052 cm^3
• 极化性: 28.933632 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.37
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5