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

• ChemBase编号: 465957
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)C)O
• InChI: InChI=1S/C16H19F3N2O3/c1-10-14(8-21(2)7-13(23)9-22)20-15(24-10)11-4-3-5-12(6-11)16(17,18)19/h3-6,13,22-23H,7-9H2,1-2H3
• InChIKey: CMPAOORDYMQVGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0957764
• LogD (pH = 7.4): 1.5368379
• Log P: 1.719749
• 摩尔折射率: 93.2677 cm^3
• 极化性: 31.440956 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.94
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6