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

• ChemBase编号: 624055
• 分子式: C15H12FN3O
• 平均质量: 269.2736832
• 单一同位素质量: 269.09644024
• SMILES: n1c(noc1Cc1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)Cc1onc(n1)Cc1cccnc1
• InChI: InChI=1S/C15H12FN3O/c16-13-5-1-3-11(7-13)9-15-18-14(19-20-15)8-12-4-2-6-17-10-12/h1-7,10H,8-9H2
• InChIKey: JIGCWQWLGBVTLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.891715
• LogD (pH = 7.4): 3.0367763
• Log P: 3.039078
• 摩尔折射率: 73.2425 cm^3
• 极化性: 26.927088 Å^3
• 极化表面积: 51.81 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: 2.04
• LOG S: -1.61
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 4