8-fluoro-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)quinoline-2-carboxamide

• ChemBase编号: 655666
• 分子式: C15H13FN4O2S
• 平均质量: 332.3527232
• 单一同位素质量: 332.0743249
• SMILES: n1c(noc1CNC(=O)c1nc2c(F)cccc2cc1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H13FN4O2S/c1-23-8-12-19-13(22-20-12)7-17-15(21)11-6-5-9-3-2-4-10(16)14(9)18-11/h2-6H,7-8H2,1H3,(H,17,21)
• InChIKey: CGHYOTQRLUYVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)quinoline-2-carboxamide
• 别名: 8-fluoro-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.526689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4511473
• LogD (pH = 7.4): 2.4511473
• Log P: 2.4511473
• 摩尔折射率: 85.4591 cm^3
• 极化性: 32.776585 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.97
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5