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

• ChemBase编号: 575394
• 分子式: C14H11FN4O
• 平均质量: 270.2617432
• 单一同位素质量: 270.09168921
• SMILES: c1(nc(on1)CCc1c(F)cccc1)c1ncccn1
• Canonical SMILES: Fc1ccccc1CCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C14H11FN4O/c15-11-5-2-1-4-10(11)6-7-12-18-14(19-20-12)13-16-8-3-9-17-13/h1-5,8-9H,6-7H2
• InChIKey: OVIAQLKIFAEHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}pyrimidine
• IUPAC传统名: 2-{5-[2-(2-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}pyrimidine
• 别名: 2-{5-[2-(2-fluorophenyl)ethyl]-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): 3.5031612
• LogD (pH = 7.4): 3.5031612
• Log P: 3.5031612
• 摩尔折射率: 93.0044 cm^3
• 极化性: 26.118546 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.69
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4