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

• ChemBase编号: 409332
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)Cc1cnccc1)CC
• Canonical SMILES: CCN(C(=O)Cc1cccnc1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H19FN4O/c1-2-23(18(24)10-13-4-3-8-20-12-13)9-7-17-21-15-6-5-14(19)11-16(15)22-17/h3-6,8,11-12H,2,7,9-10H2,1H3,(H,21,22)
• InChIKey: VLDNPUSKLGVUOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.882202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5430678
• LogD (pH = 7.4): 1.8490869
• Log P: 1.8541516
• 摩尔折射率: 89.3388 cm^3
• 极化性: 35.241573 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6