5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

• ChemBase编号: 723344
• 分子式: C16H14F3N3O
• 平均质量: 321.2970696
• 单一同位素质量: 321.10889674
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)Cn1c(ncc1)C
• Canonical SMILES: Cc1oc(nc1Cn1ccnc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N3O/c1-10-14(9-22-7-6-20-11(22)2)21-15(23-10)12-4-3-5-13(8-12)16(17,18)19/h3-8H,9H2,1-2H3
• InChIKey: VNZLEZFCAKORAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• IUPAC传统名: 5-methyl-4-[(2-methylimidazol-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• 别名: 5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0452576
• LogD (pH = 7.4): 2.825535
• Log P: 3.051533
• 摩尔折射率: 89.375 cm^3
• 极化性: 29.354454 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.36
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3