2-(2,4-difluorophenoxy)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide

• ChemBase编号: 334460
• 分子式: C13H13F2N3O4
• 平均质量: 313.2568264
• 单一同位素质量: 313.08741235
• SMILES: c1(nonc1C)OCCNC(=O)COc1c(cc(cc1)F)F
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCCOc1nonc1C
• InChI: InChI=1S/C13H13F2N3O4/c1-8-13(18-22-17-8)20-5-4-16-12(19)7-21-11-3-2-9(14)6-10(11)15/h2-3,6H,4-5,7H2,1H3,(H,16,19)
• InChIKey: QDEKPKPCBODTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.781125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95441777
• LogD (pH = 7.4): 0.95441616
• Log P: 0.95441777
• 摩尔折射率: 71.5853 cm^3
• 极化性: 26.439234 Å^3
• 极化表面积: 86.48 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: 1.57
• LOG S: -2.83
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7