N-{[3-(2-fluoro-5-methoxyphenyl)phenyl]methyl}acetamide

• ChemBase编号: 558176
• 分子式: C16H16FNO2
• 平均质量: 273.3021432
• 单一同位素质量: 273.11650698
• SMILES: c1(c2cc(CNC(=O)C)ccc2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1cccc(c1)CNC(=O)C)F
• InChI: InChI=1S/C16H16FNO2/c1-11(19)18-10-12-4-3-5-13(8-12)15-9-14(20-2)6-7-16(15)17/h3-9H,10H2,1-2H3,(H,18,19)
• InChIKey: DFVAKAUHCPYAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluoro-5-methoxyphenyl)phenyl]methyl}acetamide
• IUPAC传统名: N-{[3-(2-fluoro-5-methoxyphenyl)phenyl]methyl}acetamide
• 别名: N-[(2'-fluoro-5'-methoxybiphenyl-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.961456
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5501168
• LogD (pH = 7.4): 2.5501168
• Log P: 2.5501168
• 摩尔折射率: 75.791 cm^3
• 极化性: 30.170881 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.62
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4