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

• ChemBase编号: 647936
• 分子式: C15H15ClFN3O4
• 平均质量: 355.7487032
• 单一同位素质量: 355.07351188
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1coc(n1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C15H15ClFN3O4/c1-18-13(21)6-20(2)15(22)11-7-24-14(19-11)8-23-12-4-3-9(17)5-10(12)16/h3-5,7H,6,8H2,1-2H3,(H,18,21)
• InChIKey: IZNPSFJFYGWCFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.260387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8804116
• LogD (pH = 7.4): 0.88041157
• Log P: 0.8804116
• 摩尔折射率: 83.4947 cm^3
• 极化性: 31.658413 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: -1.26
• LOG S: -2.03
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6