2,2-difluoro-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide

• ChemBase编号: 564417
• 分子式: C13H13F2N3O2
• 平均质量: 281.2580264
• 单一同位素质量: 281.09758311
• SMILES: n1c(oc(n1)CN(C(=O)C(F)(F)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)C(F)(F)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C13H13F2N3O2/c1-13(14,15)12(19)18(2)8-10-16-17-11(20-10)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: XAEZIUVKJKKGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• IUPAC传统名: 2,2-difluoro-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• 别名: 2,2-difluoro-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1125442
• LogD (pH = 7.4): 1.1125442
• Log P: 1.1125442
• 摩尔折射率: 79.3684 cm^3
• 极化性: 25.676136 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.07
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4