N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-4-hydroxy-3-methoxybenzamide

• ChemBase编号: 451491
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(Nc1c(cc(NC(=O)c2cc(c(cc2)O)OC)cc1)C)C(C)(C)C
• Canonical SMILES: COc1cc(ccc1O)C(=O)Nc1ccc(c(c1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H24N2O4/c1-12-10-14(7-8-15(12)22-19(25)20(2,3)4)21-18(24)13-6-9-16(23)17(11-13)26-5/h6-11,23H,1-5H3,(H,21,24)(H,22,25)
• InChIKey: JLGPFNYCPOHMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-4-hydroxy-3-methoxybenzamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-4-hydroxy-3-methoxybenzamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}-4-hydroxy-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 9.097133
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.1544533
• LogD (pH = 7.4): 4.1459913
• Log P: 4.154562
• 摩尔折射率: 103.6422 cm^3
• 极化性: 38.231945 Å^3
• 极化表面积: 87.66 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: 4
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.71
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5