N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-5-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 849938
• 分子式: C15H13FN4O
• 平均质量: 284.2883232
• 单一同位素质量: 284.10733928
• SMILES: c1(oc(nn1)C)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)Nc1nnc(o1)C
• InChI: InChI=1S/C15H13FN4O/c1-10-19-20-15(21-10)18-14(12-6-8-17-9-7-12)11-2-4-13(16)5-3-11/h2-9,14H,1H3,(H,18,20)
• InChIKey: HQUUXIUZPJKXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-5-methyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-5-methyl-1,3,4-oxadiazol-2-amine
• 别名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-5-methyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 8.7725725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5620202
• LogD (pH = 7.4): 1.6498324
• Log P: 1.6685212
• 摩尔折射率: 78.0463 cm^3
• 极化性: 28.15726 Å^3
• 极化表面积: 63.84 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: 1
• Log P: 1.66
• LOG S: -1.5
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4