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

• ChemBase编号: 576165
• 分子式: C18H14FN5O2
• 平均质量: 351.3344632
• 单一同位素质量: 351.11315293
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N(Cc1nc(on1)c1ccccc1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)N(Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H14FN5O2/c1-24(10-15-22-17(26-23-15)11-5-3-2-4-6-11)18(25)16-20-13-8-7-12(19)9-14(13)21-16/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: YRNDZJDISYGMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3H-1,3-benzodiazole-2-carboxamide
• 别名: 6-fluoro-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.388234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1571908
• LogD (pH = 7.4): 3.1216578
• Log P: 3.1578925
• 摩尔折射率: 103.3749 cm^3
• 极化性: 35.823498 Å^3
• 极化表面积: 87.91 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: 2.27
• LOG S: -4.26
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4