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

• ChemBase编号: 825418
• 分子式: C16H17F3N2O3
• 平均质量: 342.3129896
• 单一同位素质量: 342.11912707
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N2O3/c1-10-13(8-21(2)9-14(22)23-3)20-15(24-10)11-5-4-6-12(7-11)16(17,18)19/h4-7H,8-9H2,1-3H3
• InChIKey: JHYGPSIBLSEUEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5240247
• LogD (pH = 7.4): 2.6619875
• Log P: 2.6640632
• 摩尔折射率: 91.8666 cm^3
• 极化性: 30.974596 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 3.87
• LOG S: -3.99
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6