2-{[4-(5-fluoro-2-methylphenyl)phenyl]sulfanyl}acetamide

• ChemBase编号: 373390
• 分子式: C15H14FNOS
• 平均质量: 275.3411632
• 单一同位素质量: 275.07801329
• SMILES: c1(c2ccc(SCC(=O)N)cc2)c(ccc(c1)F)C
• Canonical SMILES: NC(=O)CSc1ccc(cc1)c1cc(F)ccc1C
• InChI: InChI=1S/C15H14FNOS/c1-10-2-5-12(16)8-14(10)11-3-6-13(7-4-11)19-9-15(17)18/h2-8H,9H2,1H3,(H2,17,18)
• InChIKey: MHAGYTLUAPXFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-fluoro-2-methylphenyl)phenyl]sulfanyl}acetamide
• IUPAC传统名: 2-{[4-(5-fluoro-2-methylphenyl)phenyl]sulfanyl}acetamide
• 别名: 2-[(5'-fluoro-2'-methylbiphenyl-4-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.547513
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.2645185
• LogD (pH = 7.4): 3.2645185
• Log P: 3.2645185
• 摩尔折射率: 77.2651 cm^3
• 极化性: 30.623676 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.93
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 4