2-{5-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}pyrimidine

• ChemBase编号: 733550
• 分子式: C13H8F2N4O
• 平均质量: 274.2256264
• 单一同位素质量: 274.06661734
• SMILES: c1(nc(on1)Cc1c(cc(cc1)F)F)c1ncccn1
• Canonical SMILES: Fc1ccc(c(c1)F)Cc1onc(n1)c1ncccn1
• InChI: InChI=1S/C13H8F2N4O/c14-9-3-2-8(10(15)7-9)6-11-18-13(19-20-11)12-16-4-1-5-17-12/h1-5,7H,6H2
• InChIKey: HOAOWERTWRPGMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}pyrimidine
• IUPAC传统名: 2-{5-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}pyrimidine
• 别名: 2-[5-(2,4-difluorobenzyl)-1,2,4-oxadiazol-3-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2298927
• LogD (pH = 7.4): 3.2298927
• Log P: 3.2298927
• 摩尔折射率: 88.6198 cm^3
• 极化性: 24.143566 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.72
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3