2,6-difluoro-3-methoxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

• ChemBase编号: 672493
• 分子式: C12H11F2N3O3
• 平均质量: 283.2308464
• 单一同位素质量: 283.07684767
• SMILES: c1(C(=O)NCc2nnc(o2)C)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)NCc1nnc(o1)C)F
• InChI: InChI=1S/C12H11F2N3O3/c1-6-16-17-9(20-6)5-15-12(18)10-7(13)3-4-8(19-2)11(10)14/h3-4H,5H2,1-2H3,(H,15,18)
• InChIKey: ZQKOSIFLZBWDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-3-methoxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• IUPAC传统名: 2,6-difluoro-3-methoxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• 别名: 2,6-difluoro-3-methoxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.058093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07743771
• LogD (pH = 7.4): 0.07735427
• Log P: 0.07743881
• 摩尔折射率: 66.235 cm^3
• 极化性: 23.675152 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.16
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4