5-(2,6-difluoro-3-methylphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole

• ChemBase编号: 638513
• 分子式: C17H14F2N2O3
• 平均质量: 332.3014664
• 单一同位素质量: 332.09724876
• SMILES: n1c(noc1COc1c(c(ccc1F)C)F)COc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1OCc1onc(n1)COc1ccccc1)F)C
• InChI: InChI=1S/C17H14F2N2O3/c1-11-7-8-13(18)17(16(11)19)23-10-15-20-14(21-24-15)9-22-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
• InChIKey: RBNNUZLCVLSKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluoro-3-methylphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2,6-difluoro-3-methylphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
• 别名: 5-[(2,6-difluoro-3-methylphenoxy)methyl]-3-(phenoxymethyl)-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): 4.283667
• LogD (pH = 7.4): 4.283667
• Log P: 4.283667
• 摩尔折射率: 83.1374 cm^3
• 极化性: 30.882967 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: 3.5
• LOG S: -4.61
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 6