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

• ChemBase编号: 428539
• 分子式: C16H15F3N4O
• 平均质量: 336.3117096
• 单一同位素质量: 336.11979578
• SMILES: n1(nc(nc1C)C)Cc1nc(oc1C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1nn(c(n1)C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O/c1-9-14(8-23-11(3)20-10(2)22-23)21-15(24-9)12-5-4-6-13(7-12)16(17,18)19/h4-7H,8H2,1-3H3
• InChIKey: HRYBZOXJFQCSFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 3,5-dimethyl-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,4-triazole
• 别名: 3,5-dimethyl-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): 3.3635926
• LogD (pH = 7.4): 3.3644326
• Log P: 3.3644433
• 摩尔折射率: 104.2254 cm^3
• 极化性: 30.277338 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: 3.08
• LOG S: -4.28
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3