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

• ChemBase编号: 661316
• 分子式: C16H13FN4O2
• 平均质量: 312.2984232
• 单一同位素质量: 312.1022539
• SMILES: C(=O)(c1c(F)cncc1)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccncc1F)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C16H13FN4O2/c1-21(16(22)12-7-8-18-9-13(12)17)10-14-19-20-15(23-14)11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: FFXBLOLSFNEDPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.000089
• LogD (pH = 7.4): 1.000117
• Log P: 1.0001173
• 摩尔折射率: 92.9561 cm^3
• 极化性: 30.638987 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: -0.72
• LOG S: -2.17
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4