2-{[4-(2-fluoro-6-methoxyphenyl)phenyl]sulfanyl}acetamide

• ChemBase编号: 351431
• 分子式: C15H14FNO2S
• 平均质量: 291.3405632
• 单一同位素质量: 291.07292791
• SMILES: c1(c2ccc(SCC(=O)N)cc2)c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ccc(cc1)SCC(=O)N)F
• InChI: InChI=1S/C15H14FNO2S/c1-19-13-4-2-3-12(16)15(13)10-5-7-11(8-6-10)20-9-14(17)18/h2-8H,9H2,1H3,(H2,17,18)
• InChIKey: NWIJQWBDOXAVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluoro-6-methoxyphenyl)phenyl]sulfanyl}acetamide
• IUPAC传统名: 2-{[4-(2-fluoro-6-methoxyphenyl)phenyl]sulfanyl}acetamide
• 别名: 2-[(2'-fluoro-6'-methoxybiphenyl-4-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.970166
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5934258
• LogD (pH = 7.4): 2.5934258
• Log P: 2.5934258
• 摩尔折射率: 78.6871 cm^3
• 极化性: 31.379118 Å^3
• 极化表面积: 52.32 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: 2.93
• LOG S: -3.83
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 5