N-[(5-fluoro-2-methylphenyl)methyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 675075
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: c1(c(ccc(c1)F)C)CNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C19H20FNO3/c1-3-18(22)14-5-8-17(9-6-14)24-12-19(23)21-11-15-10-16(20)7-4-13(15)2/h4-10H,3,11-12H2,1-2H3,(H,21,23)
• InChIKey: JPIJUOYMUJUVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-(5-fluoro-2-methylbenzyl)-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.278067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.349071
• LogD (pH = 7.4): 3.3490705
• Log P: 3.349071
• 摩尔折射率: 90.2246 cm^3
• 极化性: 34.334858 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.65
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7