2-(dimethylamino)-N-{[4-(hydroxymethyl)phenyl]methyl}-2-(2-methylphenyl)acetamide

• ChemBase编号: 529555
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C19H24N2O2/c1-14-6-4-5-7-17(14)18(21(2)3)19(23)20-12-15-8-10-16(13-22)11-9-15/h4-11,18,22H,12-13H2,1-3H3,(H,20,23)
• InChIKey: WYHJHEDWFBXWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[4-(hydroxymethyl)phenyl]methyl}-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[4-(hydroxymethyl)phenyl]methyl}-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[4-(hydroxymethyl)benzyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.862277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5930303
• LogD (pH = 7.4): 2.188815
• Log P: 2.4918604
• 摩尔折射率: 93.6192 cm^3
• 极化性: 36.089096 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.43
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6