N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 493208
• 分子式: C21H17FN4O2
• 平均质量: 376.3836832
• 单一同位素质量: 376.13355402
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H17FN4O2/c22-16-8-4-7-15-9-10-17(24-20(15)16)21(27)23-12-11-19-25-18(26-28-19)13-14-5-2-1-3-6-14/h1-10H,11-13H2,(H,23,27)
• InChIKey: MWPYGSQJUTYBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0205765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.89632
• LogD (pH = 7.4): 3.89632
• Log P: 3.89632
• 摩尔折射率: 102.4002 cm^3
• 极化性: 39.18353 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.4
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6