3-(4-hydroxyphenyl)-N-methyl-2-phenylpropanamide

• ChemBase编号: 669991
• 分子式: C16H17NO2
• 平均质量: 255.31168
• 单一同位素质量: 255.12592879
• SMILES: C(=O)(C(Cc1ccc(cc1)O)c1ccccc1)NC
• Canonical SMILES: CNC(=O)C(c1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C16H17NO2/c1-17-16(19)15(13-5-3-2-4-6-13)11-12-7-9-14(18)10-8-12/h2-10,15,18H,11H2,1H3,(H,17,19)
• InChIKey: GNVOQAMDEXNTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-methyl-2-phenylpropanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-methyl-2-phenylpropanamide
• 别名: 3-(4-hydroxyphenyl)-N-methyl-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 9.504762
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8454785
• LogD (pH = 7.4): 2.842142
• Log P: 2.8455212
• 摩尔折射率: 75.3359 cm^3
• 极化性: 29.104221 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: 1.84
• LOG S: -2.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4