N-[(2,4-dihydroxyphenyl)methyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide

• ChemBase编号: 432096
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(NCc1c(cc(cc1)O)O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)NCc1ccc(cc1O)O)N(C)C
• InChI: InChI=1S/C18H22N2O3/c1-12-4-6-13(7-5-12)17(20(2)3)18(23)19-11-14-8-9-15(21)10-16(14)22/h4-10,17,21-22H,11H2,1-3H3,(H,19,23)
• InChIKey: BRICPXMRAVNEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dihydroxyphenyl)methyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• IUPAC传统名: N-[(2,4-dihydroxyphenyl)methyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• 别名: N-(2,4-dihydroxybenzyl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.0803385
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7769955
• LogD (pH = 7.4): 2.352375
• Log P: 2.5239124
• 摩尔折射率: 90.7651 cm^3
• 极化性: 34.828625 Å^3
• 极化表面积: 72.8 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: 2.02
• LOG S: -2.64
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5