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

• ChemBase编号: 526819
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1nc(oc1)COc1c(F)cccc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H21FN4O3/c1-11(18-12(2)23-24(4)13(18)3)21-19(25)15-9-27-17(22-15)10-26-16-8-6-5-7-14(16)20/h5-9,11H,10H2,1-4H3,(H,21,25)
• InChIKey: ZOKNQMWLQMEEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-[1-(trimethylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.230515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0558167
• LogD (pH = 7.4): 2.057783
• Log P: 2.057814
• 摩尔折射率: 108.6657 cm^3
• 极化性: 36.382534 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: 2.23
• LOG S: -5.35
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6