5-(4-fluoro-3-methylphenoxymethyl)-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 665297
• 分子式: C19H19FN2O5
• 平均质量: 374.3629632
• 单一同位素质量: 374.12779994
• SMILES: c1(nc(on1)COc1cc(c(cc1)F)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)COc1ccc(c(c1)C)F
• InChI: InChI=1S/C19H19FN2O5/c1-11-9-12(5-7-14(11)20)26-10-16-21-19(22-27-16)13-6-8-15(23-2)18(25-4)17(13)24-3/h5-9H,10H2,1-4H3
• InChIKey: ZETVWBKCJPBMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluoro-3-methylphenoxymethyl)-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(4-fluoro-3-methylphenoxymethyl)-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-[(4-fluoro-3-methylphenoxy)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9036438
• LogD (pH = 7.4): 3.9036438
• Log P: 3.9036438
• 摩尔折射率: 107.1352 cm^3
• 极化性: 36.88375 Å^3
• 极化表面积: 75.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.55
• 极化表面积: 75.84 Å^2
• 可自由旋转的化学键: 7