3-phenyl-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole; trifluoroacetic acid

• ChemBase编号: 136353
• 分子式: C14H14F3N3O3
• 平均质量: 329.2744696
• 单一同位素质量: 329.09872598
• SMILES: c1ccc(cc1)c1nc(on1)C1CCCN1.C(=O)(C(F)(F)F)O
• Canonical SMILES: C1CNC(C1)c1onc(n1)c1ccccc1.OC(=O)C(F)(F)F
• InChI: InChI=1S/C12H13N3O.C2HF3O2/c1-2-5-9(6-3-1)11-14-12(16-15-11)10-7-4-8-13-10;3-2(4,5)1(6)7/h1-3,5-6,10,13H,4,7-8H2;(H,6,7)
• InChIKey: XCBHREWNSSKKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole; trifluoroacetic acid
• IUPAC传统名: 3-phenyl-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole; trifluoroacetic acid
• 别名: 3-Phenyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole trifluoroacetate

登记号

• MDL号: MFCD06739062
• PubChem SID: 162230623
• PubChem CID: 53398846

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3839458
• LogD (pH = 7.4): 1.3502028
• Log P: 2.389172
• 摩尔折射率: 71.9465 cm^3
• 极化性: 23.875177 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C14H14F3N3O3

详细说明

Sigma Aldrich - CBR00732

Other Notes
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