2-(3-fluorophenoxymethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 548362
• 分子式: C17H15FN4O3
• 平均质量: 342.3244032
• 单一同位素质量: 342.11281858
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C17H15FN4O3/c1-22(9-13-8-19-5-6-20-13)17(23)15-10-25-16(21-15)11-24-14-4-2-3-12(18)7-14/h2-8,10H,9,11H2,1H3
• InChIKey: HVYGTRLSJULDNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75224745
• LogD (pH = 7.4): 0.7522503
• Log P: 0.7522504
• 摩尔折射率: 85.663 cm^3
• 极化性: 32.51791 Å^3
• 极化表面积: 81.35 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: 0
• Log P: -0.98
• LOG S: -2.17
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6