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

• ChemBase编号: 355454
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C17H17FN4O3/c1-11(12-7-19-22(2)8-12)20-17(23)15-9-25-16(21-15)10-24-14-5-3-4-13(18)6-14/h3-9,11H,10H2,1-2H3,(H,20,23)
• InChIKey: YRXGITTVQAQFEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2241745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7268056
• LogD (pH = 7.4): 1.7268755
• Log P: 1.7268823
• 摩尔折射率: 98.9245 cm^3
• 极化性: 32.880566 Å^3
• 极化表面积: 82.18 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: 2.0
• LOG S: -4.75
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6