N-[2-ethyl-4-(2-fluoro-6-methoxyphenyl)phenyl]acetamide

• ChemBase编号: 449471
• 分子式: C17H18FNO2
• 平均质量: 287.3287232
• 单一同位素质量: 287.13215704
• SMILES: c1(c2c(F)cccc2OC)cc(c(NC(=O)C)cc1)CC
• Canonical SMILES: CCc1cc(ccc1NC(=O)C)c1c(F)cccc1OC
• InChI: InChI=1S/C17H18FNO2/c1-4-12-10-13(8-9-15(12)19-11(2)20)17-14(18)6-5-7-16(17)21-3/h5-10H,4H2,1-3H3,(H,19,20)
• InChIKey: VRPCPKUTRRKBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-ethyl-4-(2-fluoro-6-methoxyphenyl)phenyl]acetamide
• IUPAC传统名: N-[2-ethyl-4-(2-fluoro-6-methoxyphenyl)phenyl]acetamide
• 别名: N-(3-ethyl-2'-fluoro-6'-methoxybiphenyl-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.135591
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8012023
• LogD (pH = 7.4): 3.8012023
• Log P: 3.8012023
• 摩尔折射率: 82.379 cm^3
• 极化性: 31.92897 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: 4.36
• LOG S: -5.02
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4