N-{[3-(4-hydroxyphenyl)phenyl]methyl}acetamide

• ChemBase编号: 405466
• 分子式: C15H15NO2
• 平均质量: 241.2851
• 单一同位素质量: 241.11027873
• SMILES: c1(c2ccc(cc2)O)cc(CNC(=O)C)ccc1
• Canonical SMILES: CC(=O)NCc1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C15H15NO2/c1-11(17)16-10-12-3-2-4-14(9-12)13-5-7-15(18)8-6-13/h2-9,18H,10H2,1H3,(H,16,17)
• InChIKey: YGDRAQWKCKIQIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.885223
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.261503
• LogD (pH = 7.4): 2.2601106
• Log P: 2.2615209
• 摩尔折射率: 71.0923 cm^3
• 极化性: 28.64122 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.72
• LOG S: -1.85
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3