N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 685771
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)COc1cnccc1)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)COc1cccnc1)C
• InChI: InChI=1S/C17H17FN4O2/c1-22(17(23)11-24-13-3-2-7-19-10-13)8-6-16-20-14-5-4-12(18)9-15(14)21-16/h2-5,7,9-10H,6,8,11H2,1H3,(H,20,21)
• InChIKey: LFEYZNVYPNHXML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 11.882198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88419604
• LogD (pH = 7.4): 1.1750811
• Log P: 1.1799073
• 摩尔折射率: 85.8304 cm^3
• 极化性: 34.09488 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.73
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6