N-{4-[2-(2-hydroxyphenyl)acetamido]-2-methylphenyl}-2,2-dimethylpropanamide

• ChemBase编号: 738716
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(Nc1c(cc(NC(=O)Cc2c(O)cccc2)cc1)C)C(C)(C)C
• Canonical SMILES: O=C(Cc1ccccc1O)Nc1ccc(c(c1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H24N2O3/c1-13-11-15(9-10-16(13)22-19(25)20(2,3)4)21-18(24)12-14-7-5-6-8-17(14)23/h5-11,23H,12H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: UGCBMLVWKGDHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(2-hydroxyphenyl)acetamido]-2-methylphenyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{4-[2-(2-hydroxyphenyl)acetamido]-2-methylphenyl}-2,2-dimethylpropanamide
• 别名: N-(4-{[(2-hydroxyphenyl)acetyl]amino}-2-methylphenyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 9.286053
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.2923284
• LogD (pH = 7.4): 4.2868233
• Log P: 4.292399
• 摩尔折射率: 101.2304 cm^3
• 极化性: 37.570652 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.09
• LOG S: -2.88
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5