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

• ChemBase编号: 826436
• 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)Cn1cnc(c1)C
• Canonical SMILES: Cc1ncn(c1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N3O/c1-10-7-22(9-20-10)8-14-11(2)23-15(21-14)12-4-3-5-13(6-12)16(17,18)19/h3-7,9H,8H2,1-2H3
• InChIKey: CAQFACVGQZYAFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(4-methyl-1H-imidazol-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• IUPAC传统名: 5-methyl-4-[(4-methylimidazol-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• 别名: 5-methyl-4-[(4-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): 2.25063
• LogD (pH = 7.4): 3.0020957
• Log P: 3.0598385
• 摩尔折射率: 89.5258 cm^3
• 极化性: 29.355677 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: 3.58
• LOG S: -4.6
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3