N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 641559
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1ccc([nH]c1=O)C)C
• InChI: InChI=1S/C16H15FN4O2/c1-9-3-5-11(15(22)18-9)16(23)21(2)8-14-19-12-6-4-10(17)7-13(12)20-14/h3-7H,8H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: BJAXPLSZUNLFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.5807495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5234683
• LogD (pH = 7.4): 0.6706537
• Log P: 0.6731869
• 摩尔折射率: 84.6208 cm^3
• 极化性: 32.093815 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.93
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3