2-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-methylacetamide

• ChemBase编号: 621218
• 分子式: C14H13F2N3O4
• 平均质量: 325.2675264
• 单一同位素质量: 325.08741235
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C14H13F2N3O4/c1-17-13(20)6-18-14(21)11-5-9(23-19-11)7-22-12-3-2-8(15)4-10(12)16/h2-5H,6-7H2,1H3,(H,17,20)(H,18,21)
• InChIKey: AQBVFQOIFSEDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-methylacetamide
• IUPAC传统名: 2-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-methylacetamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[2-(methylamino)-2-oxoethyl]isoxazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.125441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46488142
• LogD (pH = 7.4): 0.46487427
• Log P: 0.4648815
• 摩尔折射率: 75.2927 cm^3
• 极化性: 27.68832 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.58
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6