N-[3-(4-fluoro-2-hydroxyphenyl)phenyl]acetamide

• ChemBase编号: 724097
• 分子式: C14H12FNO2
• 平均质量: 245.2489832
• 单一同位素质量: 245.08520685
• SMILES: c1(c(cc(cc1)F)O)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ccc(cc1O)F
• InChI: InChI=1S/C14H12FNO2/c1-9(17)16-12-4-2-3-10(7-12)13-6-5-11(15)8-14(13)18/h2-8,18H,1H3,(H,16,17)
• InChIKey: YLANONPSJVHIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluoro-2-hydroxyphenyl)phenyl]acetamide
• IUPAC传统名: N-[3-(4-fluoro-2-hydroxyphenyl)phenyl]acetamide
• 别名: N-(4'-fluoro-2'-hydroxybiphenyl-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.195072
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6964486
• LogD (pH = 7.4): 2.6332233
• Log P: 2.697318
• 摩尔折射率: 68.2545 cm^3
• 极化性: 26.402239 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.23
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2