2-{1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}-N-methylacetamide

• ChemBase编号: 500129
• 分子式: C15H15ClFN3O4
• 平均质量: 355.7487032
• 单一同位素质量: 355.07351188
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1noc(c1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C15H15ClFN3O4/c1-18-14(21)7-20(2)15(22)12-6-10(24-19-12)8-23-13-4-3-9(17)5-11(13)16/h3-6H,7-8H2,1-2H3,(H,18,21)
• InChIKey: XLHLPFVTJGAKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}-N-methylacetamide
• IUPAC传统名: 2-{1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}-N-methylacetamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.302296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1499003
• LogD (pH = 7.4): 1.1499003
• Log P: 1.1499003
• 摩尔折射率: 84.7778 cm^3
• 极化性: 31.662432 Å^3
• 极化表面积: 84.67 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: 1
• Log P: -1.03
• LOG S: -2.22
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6