2-(dimethylamino)-N-(3,3-dimethylbutyl)-2-(4-methylphenyl)acetamide

• ChemBase编号: 522816
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCC(C)(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCC(C)(C)C)C
• InChI: InChI=1S/C17H28N2O/c1-13-7-9-14(10-8-13)15(19(5)6)16(20)18-12-11-17(2,3)4/h7-10,15H,11-12H2,1-6H3,(H,18,20)
• InChIKey: GCZXRGCTNGYLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(3,3-dimethylbutyl)-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(3,3-dimethylbutyl)-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(3,3-dimethylbutyl)-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.989427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5699222
• LogD (pH = 7.4): 3.154508
• Log P: 3.4457023
• 摩尔折射率: 85.088 cm^3
• 极化性: 33.263084 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.42
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6