3-{[2-(3-chloro-2,4-difluorophenyl)-1H-imidazol-1-yl]methyl}-5-ethyl-1,2,4-oxadiazole

• ChemBase编号: 501839
• 分子式: C14H11ClF2N4O
• 平均质量: 324.7131464
• 单一同位素质量: 324.05894511
• SMILES: c1(c2c(c(c(cc2)F)Cl)F)n(Cc2nc(on2)CC)ccn1
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C14H11ClF2N4O/c1-2-11-19-10(20-22-11)7-21-6-5-18-14(21)8-3-4-9(16)12(15)13(8)17/h3-6H,2,7H2,1H3
• InChIKey: SXJWWNHEBRUYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-chloro-2,4-difluorophenyl)-1H-imidazol-1-yl]methyl}-5-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{[2-(3-chloro-2,4-difluorophenyl)imidazol-1-yl]methyl}-5-ethyl-1,2,4-oxadiazole
• 别名: 3-{[2-(3-chloro-2,4-difluorophenyl)-1H-imidazol-1-yl]methyl}-5-ethyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4695199
• LogD (pH = 7.4): 3.8280547
• Log P: 3.835966
• 摩尔折射率: 88.0557 cm^3
• 极化性: 28.924225 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: 2.66
• LOG S: -3.84
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4