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

• ChemBase编号: 833197
• 分子式: C15H13F3N4O
• 平均质量: 322.2851296
• 单一同位素质量: 322.10414572
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)Cn1nc(nc1)C
• Canonical SMILES: Cc1ncn(n1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N4O/c1-9-13(7-22-8-19-10(2)21-22)20-14(23-9)11-4-3-5-12(6-11)15(16,17)18/h3-6,8H,7H2,1-2H3
• InChIKey: XKIWICUGIJGXCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1263852
• LogD (pH = 7.4): 3.1265745
• Log P: 3.126577
• 摩尔折射率: 99.7847 cm^3
• 极化性: 28.536322 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.96
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3