2-[4-(5-fluoro-2-methylphenyl)-2-methylphenoxy]acetamide

• ChemBase编号: 629812
• 分子式: C16H16FNO2
• 平均质量: 273.3021432
• 单一同位素质量: 273.11650698
• SMILES: c1(c2cc(c(OCC(=O)N)cc2)C)c(ccc(c1)F)C
• Canonical SMILES: NC(=O)COc1ccc(cc1C)c1cc(F)ccc1C
• InChI: InChI=1S/C16H16FNO2/c1-10-3-5-13(17)8-14(10)12-4-6-15(11(2)7-12)20-9-16(18)19/h3-8H,9H2,1-2H3,(H2,18,19)
• InChIKey: FPJKDTGTMGGFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-fluoro-2-methylphenyl)-2-methylphenoxy]acetamide
• IUPAC传统名: 2-[4-(5-fluoro-2-methylphenyl)-2-methylphenoxy]acetamide
• 别名: 2-[(5'-fluoro-2',3-dimethylbiphenyl-4-yl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.255691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3033853
• LogD (pH = 7.4): 3.3033853
• Log P: 3.3033853
• 摩尔折射率: 75.863 cm^3
• 极化性: 30.012836 Å^3
• 极化表面积: 52.32 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: 3.31
• LOG S: -4.02
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 4