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

• ChemBase编号: 326630
• 分子式: C16H12F2N4O2
• 平均质量: 330.2888864
• 单一同位素质量: 330.09283208
• SMILES: n1c(noc1CN(C(=O)c1ncc(cc1F)F)C)c1ccccc1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H12F2N4O2/c1-22(16(23)14-12(18)7-11(17)8-19-14)9-13-20-15(21-24-13)10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChIKey: SYAAURNVJYSQSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7373366
• LogD (pH = 7.4): 2.7373366
• Log P: 2.7373366
• 摩尔折射率: 92.8005 cm^3
• 极化性: 30.400873 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.62
• LOG S: -2.99
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4