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

• ChemBase编号: 683630
• 分子式: C18H14FN5O2
• 平均质量: 351.3344632
• 单一同位素质量: 351.11315293
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCc2nocc2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCc1nocc1
• InChI: InChI=1S/C18H14FN5O2/c19-14-4-1-12(2-5-14)9-17-22-18(26-24-17)13-3-6-16(20-10-13)21-11-15-7-8-25-23-15/h1-8,10H,9,11H2,(H,20,21)
• InChIKey: QHKARDRWFDEMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(3-isoxazolylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.194092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4976215
• LogD (pH = 7.4): 3.6058664
• Log P: 3.6074464
• 摩尔折射率: 105.2212 cm^3
• 极化性: 34.443108 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.18
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6