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

• ChemBase编号: 373279
• 分子式: C12H11F2N3O3
• 平均质量: 283.2308464
• 单一同位素质量: 283.07684767
• SMILES: n1nc(oc1CNC(=O)c1c(OC(F)F)cccc1)C
• Canonical SMILES: FC(Oc1ccccc1C(=O)NCc1nnc(o1)C)F
• InChI: InChI=1S/C12H11F2N3O3/c1-7-16-17-10(19-7)6-15-11(18)8-4-2-3-5-9(8)20-12(13)14/h2-5,12H,6H2,1H3,(H,15,18)
• InChIKey: LJVODMHSYZLAQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7187931
• LogD (pH = 7.4): 0.7187929
• Log P: 0.71879315
• 摩尔折射率: 65.8111 cm^3
• 极化性: 23.734362 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.74
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5