N-{2-ethyl-4-[2-(hydroxymethyl)phenyl]phenyl}acetamide

• ChemBase编号: 656280
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: c1(c2c(CO)cccc2)cc(c(NC(=O)C)cc1)CC
• Canonical SMILES: CCc1cc(ccc1NC(=O)C)c1ccccc1CO
• InChI: InChI=1S/C17H19NO2/c1-3-13-10-14(8-9-17(13)18-12(2)20)16-7-5-4-6-15(16)11-19/h4-10,19H,3,11H2,1-2H3,(H,18,20)
• InChIKey: LTKFFIKWPQFQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-ethyl-4-[2-(hydroxymethyl)phenyl]phenyl}acetamide
• IUPAC传统名: N-{2-ethyl-4-[2-(hydroxymethyl)phenyl]phenyl}acetamide
• 别名: N-[3-ethyl-2'-(hydroxymethyl)biphenyl-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.320846
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.048822
• LogD (pH = 7.4): 3.0488217
• Log P: 3.048822
• 摩尔折射率: 82.5153 cm^3
• 极化性: 32.257244 Å^3
• 极化表面积: 49.33 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: 2
• Log P: 2.95
• LOG S: -3.68
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4