3-[(2,4-difluorophenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-oxadiazole

• ChemBase编号: 515955
• 分子式: C13H9F2N3O2
• 平均质量: 277.2262664
• 单一同位素质量: 277.06628298
• SMILES: c1(c2c(nco2)C)nc(no1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Cc1noc(n1)c1ocnc1C
• InChI: InChI=1S/C13H9F2N3O2/c1-7-12(19-6-16-7)13-17-11(18-20-13)4-8-2-3-9(14)5-10(8)15/h2-3,5-6H,4H2,1H3
• InChIKey: SYSNPQHOMVJVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-difluorophenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(2,4-difluorophenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-oxadiazole
• 别名: 3-(2,4-difluorobenzyl)-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.503671
• LogD (pH = 7.4): 2.5036712
• Log P: 2.5036712
• 摩尔折射率: 76.7332 cm^3
• 极化性: 24.365707 Å^3
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.65
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 3