3-propyl-5-{[2-(2,3,4-trifluorophenyl)-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase编号: 523694
• 分子式: C16H14F3N3O
• 平均质量: 321.2970696
• 单一同位素质量: 321.10889674
• SMILES: c1(c2c(c(c(cc2)F)F)F)n(Cc2onc(c2)CCC)ccn1
• Canonical SMILES: CCCc1noc(c1)Cn1ccnc1c1ccc(c(c1F)F)F
• InChI: InChI=1S/C16H14F3N3O/c1-2-3-10-8-11(23-21-10)9-22-7-6-20-16(22)12-4-5-13(17)15(19)14(12)18/h4-8H,2-3,9H2,1H3
• InChIKey: OUFOWSBXRHLSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-5-{[2-(2,3,4-trifluorophenyl)-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 3-propyl-5-{[2-(2,3,4-trifluorophenyl)imidazol-1-yl]methyl}-1,2-oxazole
• 别名: 3-propyl-5-{[2-(2,3,4-trifluorophenyl)-1H-imidazol-1-yl]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.469564
• LogD (pH = 7.4): 3.809353
• Log P: 3.8168223
• 摩尔折射率: 89.4118 cm^3
• 极化性: 29.330542 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.81
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 5