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

• ChemBase编号: 777747
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCc1ccc(cc1)O
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1ccc(cc1)O)C
• InChI: InChI=1S/C18H22N2O2/c1-13-6-4-5-7-16(13)17(20(2)3)18(22)19-12-14-8-10-15(21)11-9-14/h4-11,17,21H,12H2,1-3H3,(H,19,22)
• InChIKey: WITWCCJBHVXSBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.492638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0568978
• LogD (pH = 7.4): 2.6492271
• Log P: 2.9556448
• 摩尔折射率: 88.7842 cm^3
• 极化性: 34.23483 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.74
• LOG S: -3.14
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5