N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 413337
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)C(n1cccc1)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)C(n1cccc1)C)C
• InChI: InChI=1S/C17H19FN4O/c1-12(22-8-3-4-9-22)17(23)21(2)10-7-16-19-14-6-5-13(18)11-15(14)20-16/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,19,20)
• InChIKey: GGAOQKMHKBLJJZ-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-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(pyrrol-1-yl)propanamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.882206
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.197524
• LogD (pH = 7.4): 2.4236577
• Log P: 2.4275756
• 摩尔折射率: 85.6735 cm^3
• 极化性: 33.85022 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.46
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5