2-(dimethylamino)-N-(1-ethoxy-2-methylpropan-2-yl)-2-(2-methylphenyl)acetamide

• ChemBase编号: 514210
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NC(COCC)(C)C
• Canonical SMILES: CCOCC(NC(=O)C(c1ccccc1C)N(C)C)(C)C
• InChI: InChI=1S/C17H28N2O2/c1-7-21-12-17(3,4)18-16(20)15(19(5)6)14-11-9-8-10-13(14)2/h8-11,15H,7,12H2,1-6H3,(H,18,20)
• InChIKey: JHPHKLBHPFECCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-ethoxy-2-methylpropan-2-yl)-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-ethoxy-2-methylpropan-2-yl)-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(2-ethoxy-1,1-dimethylethyl)-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.122987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6432453
• LogD (pH = 7.4): 2.2388601
• Log P: 2.541721
• 摩尔折射率: 87.0398 cm^3
• 极化性: 33.93503 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.76
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7