2-(2-fluorophenoxymethyl)-N-[2-(pyrazin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 614313
• 分子式: C17H15FN4O3
• 平均质量: 342.3244032
• 单一同位素质量: 342.11281858
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NCCc1cnccn1
• InChI: InChI=1S/C17H15FN4O3/c18-13-3-1-2-4-15(13)24-11-16-22-14(10-25-16)17(23)21-6-5-12-9-19-7-8-20-12/h1-4,7-10H,5-6,11H2,(H,21,23)
• InChIKey: VUNDOPRRJDGHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-[2-(pyrazin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-[2-(pyrazin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-[2-(2-pyrazinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76558256
• LogD (pH = 7.4): 0.7655811
• Log P: 0.76558703
• 摩尔折射率: 85.4657 cm^3
• 极化性: 32.519726 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.09
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7