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

• ChemBase编号: 667961
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H17FN4O3/c1-22(7-6-12-8-19-20-9-12)17(23)15-10-25-16(21-15)11-24-14-4-2-13(18)3-5-14/h2-5,8-10H,6-7,11H2,1H3,(H,19,20)
• InChIKey: RWSCUTPZYUWFPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6988276
• LogD (pH = 7.4): 1.6989666
• Log P: 1.6989685
• 摩尔折射率: 88.9414 cm^3
• 极化性: 32.958412 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.06
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7