2-(3,5-difluorophenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 607795
• 分子式: C12H11F2N3O2
• 平均质量: 267.2314464
• 单一同位素质量: 267.08193305
• SMILES: n1nc(oc1CNC(=O)Cc1cc(cc(c1)F)F)C
• Canonical SMILES: O=C(Cc1cc(F)cc(c1)F)NCc1nnc(o1)C
• InChI: InChI=1S/C12H11F2N3O2/c1-7-16-17-12(19-7)6-15-11(18)4-8-2-9(13)5-10(14)3-8/h2-3,5H,4,6H2,1H3,(H,15,18)
• InChIKey: CKBIPHSKSJQPMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.842331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21527366
• LogD (pH = 7.4): 0.21513653
• Log P: 0.21527545
• 摩尔折射率: 63.8232 cm^3
• 极化性: 23.103004 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 0.47
• LOG S: -1.55
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4