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

• ChemBase编号: 565833
• 分子式: C17H16F3N3O
• 平均质量: 335.3236496
• 单一同位素质量: 335.12454681
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)Cn1c(nc(c1)C)C
• Canonical SMILES: Cc1cn(c(n1)C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O/c1-10-8-23(12(3)21-10)9-15-11(2)24-16(22-15)13-5-4-6-14(7-13)17(18,19)20/h4-8H,9H2,1-3H3
• InChIKey: LYOAUTUEWRRDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• IUPAC传统名: 4-[(2,4-dimethylimidazol-1-yl)methyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• 别名: 4-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-5-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): 1.8762234
• LogD (pH = 7.4): 2.990566
• Log P: 3.1829033
• 摩尔折射率: 93.9665 cm^3
• 极化性: 31.103045 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: 3.76
• LOG S: -4.86
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3