2-[4-(2-fluoro-6-methoxyphenyl)phenoxy]-N-methylacetamide

• ChemBase编号: 416172
• 分子式: C16H16FNO3
• 平均质量: 289.3015432
• 单一同位素质量: 289.1114216
• SMILES: c1(c2ccc(OCC(=O)NC)cc2)c(F)cccc1OC
• Canonical SMILES: CNC(=O)COc1ccc(cc1)c1c(F)cccc1OC
• InChI: InChI=1S/C16H16FNO3/c1-18-15(19)10-21-12-8-6-11(7-9-12)16-13(17)4-3-5-14(16)20-2/h3-9H,10H2,1-2H3,(H,18,19)
• InChIKey: KEQPIFGHHKVXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-fluoro-6-methoxyphenyl)phenoxy]-N-methylacetamide
• IUPAC传统名: 2-[4-(2-fluoro-6-methoxyphenyl)phenoxy]-N-methylacetamide
• 别名: 2-[(2'-fluoro-6'-methoxybiphenyl-4-yl)oxy]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.22119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3425474
• LogD (pH = 7.4): 2.3425472
• Log P: 2.3425474
• 摩尔折射率: 77.1405 cm^3
• 极化性: 30.852514 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.79
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5