N-[2-(2-hydroxy-2-methylpropanamido)-4-methylphenyl]-2-methylbenzamide

• ChemBase编号: 831411
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(Nc1c(NC(=O)C(O)(C)C)cc(cc1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)C(O)(C)C)NC(=O)c1ccccc1C
• InChI: InChI=1S/C19H22N2O3/c1-12-9-10-15(16(11-12)21-18(23)19(3,4)24)20-17(22)14-8-6-5-7-13(14)2/h5-11,24H,1-4H3,(H,20,22)(H,21,23)
• InChIKey: QXQKRDUCUHDYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-hydroxy-2-methylpropanamido)-4-methylphenyl]-2-methylbenzamide
• IUPAC传统名: N-[2-(2-hydroxy-2-methylpropanamido)-4-methylphenyl]-2-methylbenzamide
• 别名: N-{2-[(2-hydroxy-2-methylpropanoyl)amino]-4-methylphenyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.822271
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5139656
• LogD (pH = 7.4): 3.51395
• Log P: 3.5139658
• 摩尔折射率: 97.4463 cm^3
• 极化性: 35.646626 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 2.07
• LOG S: -3.35
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4