N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-hydroxyphenyl)-2-phenylpropanamide

• ChemBase编号: 440400
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(=O)(C(Cc1ccc(cc1)O)c1ccccc1)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)C(c1ccccc1)Cc1ccc(cc1)O)(C)C
• InChI: InChI=1S/C19H23NO3/c1-19(2,13-21)20-18(23)17(15-6-4-3-5-7-15)12-14-8-10-16(22)11-9-14/h3-11,17,21-22H,12-13H2,1-2H3,(H,20,23)
• InChIKey: WAZFEESZAUDCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-hydroxyphenyl)-2-phenylpropanamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-hydroxyphenyl)-2-phenylpropanamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-3-(4-hydroxyphenyl)-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 9.504753
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.852528
• LogD (pH = 7.4): 2.8491917
• Log P: 2.8525708
• 摩尔折射率: 90.6852 cm^3
• 极化性: 35.242203 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.96
• LOG S: -2.58
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6