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

• ChemBase编号: 421057
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C17H17FN4O3/c1-22-9-12(8-20-22)6-7-19-17(23)14-10-25-16(21-14)11-24-15-5-3-2-4-13(15)18/h2-5,8-10H,6-7,11H2,1H3,(H,19,23)
• InChIKey: RWOJCNSLTFNBBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5988665
• LogD (pH = 7.4): 1.5989614
• Log P: 1.5989685
• 摩尔折射率: 99.2607 cm^3
• 极化性: 32.882942 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.81
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7