2-[2-(dimethylamino)-2-(4-methylphenyl)acetamido]-2-methylpropanamide

• ChemBase编号: 641798
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(=O)(NC(C(=O)N)(C)C)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NC(C(=O)N)(C)C)C
• InChI: InChI=1S/C15H23N3O2/c1-10-6-8-11(9-7-10)12(18(4)5)13(19)17-15(2,3)14(16)20/h6-9,12H,1-5H3,(H2,16,20)(H,17,19)
• InChIKey: RSARDLDJUCPXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-2-(4-methylphenyl)acetamido]-2-methylpropanamide
• IUPAC传统名: 2-[2-(dimethylamino)-2-(4-methylphenyl)acetamido]-2-methylpropanamide
• 别名: N~2~-[(dimethylamino)(4-methylphenyl)acetyl]-2-methylalaninamide

理论计算性质

JChem

• Acid pKa: 12.683966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.37787884
• LogD (pH = 7.4): 1.0378164
• Log P: 1.2073078
• 摩尔折射率: 79.3047 cm^3
• 极化性: 30.76276 Å^3
• 极化表面积: 75.43 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: 1.78
• LOG S: -2.74
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5