5-(2-fluoro-6-methoxyphenoxymethyl)-3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 318906
• 分子式: C17H14F2N2O3
• 平均质量: 332.3014664
• 单一同位素质量: 332.09724876
• SMILES: n1c(noc1COc1c(F)cccc1OC)Cc1c(F)cccc1
• Canonical SMILES: COc1cccc(c1OCc1onc(n1)Cc1ccccc1F)F
• InChI: InChI=1S/C17H14F2N2O3/c1-22-14-8-4-7-13(19)17(14)23-10-16-20-15(21-24-16)9-11-5-2-3-6-12(11)18/h2-8H,9-10H2,1H3
• InChIKey: CKMNRGQLHOVPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-6-methoxyphenoxymethyl)-3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-fluoro-6-methoxyphenoxymethyl)-3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole
• 别名: 3-(2-fluorobenzyl)-5-[(2-fluoro-6-methoxyphenoxy)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9057536
• LogD (pH = 7.4): 3.9057536
• Log P: 3.9057536
• 摩尔折射率: 83.3192 cm^3
• 极化性: 30.880964 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.26
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 6