N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 676820
• 分子式: C13H13F4N3O
• 平均质量: 303.2554328
• 单一同位素质量: 303.09947493
• SMILES: c1(oc(nn1)CCC)NCc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: CCCc1nnc(o1)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C13H13F4N3O/c1-2-3-11-19-20-12(21-11)18-7-8-4-5-9(6-10(8)14)13(15,16)17/h4-6H,2-3,7H2,1H3,(H,18,20)
• InChIKey: PDXJFQAICFHEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-propyl-1,3,4-oxadiazol-2-amine
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-5-propyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.641252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1249027
• LogD (pH = 7.4): 3.1246698
• Log P: 3.1249065
• 摩尔折射率: 71.122 cm^3
• 极化性: 24.50984 Å^3
• 极化表面积: 50.95 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.88
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 6