3-(3,4-difluorophenyl)-5-[2-(1,2-oxazolidin-2-yl)ethyl]-1,2,4-oxadiazole

• ChemBase编号: 413501
• 分子式: C13H13F2N3O2
• 平均质量: 281.2580264
• 单一同位素质量: 281.09758311
• SMILES: n1c(noc1CCN1OCCC1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc(n1)CCN1CCCO1
• InChI: InChI=1S/C13H13F2N3O2/c14-10-3-2-9(8-11(10)15)13-16-12(20-17-13)4-6-18-5-1-7-19-18/h2-3,8H,1,4-7H2
• InChIKey: AKMTUIDBXXUZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-[2-(1,2-oxazolidin-2-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-[2-(1,2-oxazolidin-2-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-(3,4-difluorophenyl)-5-[2-(2-isoxazolidinyl)ethyl]-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): 2.357148
• LogD (pH = 7.4): 2.3572206
• Log P: 2.3572216
• 摩尔折射率: 78.9357 cm^3
• 极化性: 25.798412 Å^3
• 极化表面积: 51.39 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: 1.79
• LOG S: -2.78
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4