2-(dimethylamino)-N-(2-methoxy-2-methylpropyl)-2-(2-methylphenyl)acetamide

• ChemBase编号: 708431
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCC(OC)(C)C
• Canonical SMILES: COC(CNC(=O)C(c1ccccc1C)N(C)C)(C)C
• InChI: InChI=1S/C16H26N2O2/c1-12-9-7-8-10-13(12)14(18(4)5)15(19)17-11-16(2,3)20-6/h7-10,14H,11H2,1-6H3,(H,17,19)
• InChIKey: QEXOWTFYKHJFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-methoxy-2-methylpropyl)-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-methoxy-2-methylpropyl)-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(2-methoxy-2-methylpropyl)-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.692995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2856843
• LogD (pH = 7.4): 1.88166
• Log P: 2.1849132
• 摩尔折射率: 82.2912 cm^3
• 极化性: 32.091347 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.31
• LOG S: -3.2
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6