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

• ChemBase编号: 761207
• 分子式: C16H13F3N4O2
• 平均质量: 350.2952296
• 单一同位素质量: 350.09906034
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)Cn1nc(nc1)C(=O)C
• Canonical SMILES: Cc1oc(nc1Cn1cnc(n1)C(=O)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H13F3N4O2/c1-9(24)14-20-8-23(22-14)7-13-10(2)25-15(21-13)11-4-3-5-12(6-11)16(17,18)19/h3-6,8H,7H2,1-2H3
• InChIKey: JKNNJTHERYBMOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469488
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7843673
• LogD (pH = 7.4): 2.7843735
• Log P: 2.784374
• 摩尔折射率: 105.224 cm^3
• 极化性: 30.582853 Å^3
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.84
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4