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

• ChemBase编号: 839489
• 分子式: C20H20F2N2O
• 平均质量: 342.3824064
• 单一同位素质量: 342.15436971
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)CC)c1c(c(F)ccc1)F
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cccc(c1F)F)Cc1ccccc1
• InChI: InChI=1S/C20H20F2N2O/c1-3-24(12-15-8-5-4-6-9-15)13-18-14(2)25-20(23-18)16-10-7-11-17(21)19(16)22/h4-11H,3,12-13H2,1-2H3
• InChIKey: RKHWZHDQLRIVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})ethylamine
• IUPAC传统名: benzyl({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})ethylamine
• 别名: N-benzyl-N-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4100251
• LogD (pH = 7.4): 4.095609
• Log P: 4.529022
• 摩尔折射率: 104.8332 cm^3
• 极化性: 36.140217 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.37
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5