5-(2,4-difluorophenoxymethyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 500382
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C17H16F2N4O3/c1-2-23-9-11(8-21-23)7-20-17(24)15-6-13(26-22-15)10-25-16-4-3-12(18)5-14(16)19/h3-6,8-9H,2,7,10H2,1H3,(H,20,24)
• InChIKey: UQKAJKNURNBIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.06415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0792303
• LogD (pH = 7.4): 2.0792966
• Log P: 2.079306
• 摩尔折射率: 100.7538 cm^3
• 极化性: 32.668827 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: 2.22
• LOG S: -5.52
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6