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

• ChemBase编号: 653021
• 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(Cc1ncncc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C17H15FN4O3/c1-22(8-13-5-6-19-11-20-13)17(23)15-9-25-16(21-15)10-24-14-4-2-3-12(18)7-14/h2-7,9,11H,8,10H2,1H3
• InChIKey: BJRKVBUULXQOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-(pyrimidin-4-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): 1.2640619
• LogD (pH = 7.4): 1.2640846
• Log P: 1.2640848
• 摩尔折射率: 86.6411 cm^3
• 极化性: 32.521233 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: -1.04
• LOG S: -2.12
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6