N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 634792
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: C(=O)(C(COC)(C)C)NCC(c1cc(ccc1)C)N(C)C
• Canonical SMILES: COCC(C(=O)NCC(c1cccc(c1)C)N(C)C)(C)C
• InChI: InChI=1S/C17H28N2O2/c1-13-8-7-9-14(10-13)15(19(4)5)11-18-16(20)17(2,3)12-21-6/h7-10,15H,11-12H2,1-6H3,(H,18,20)
• InChIKey: DYAPHGXWQKCDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-methoxy-2,2-dimethylpropanamide
• 别名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 16.018904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.040096536
• LogD (pH = 7.4): 1.7320131
• Log P: 2.6715856
• 摩尔折射率: 86.934 cm^3
• 极化性: 33.93584 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: 2.25
• LOG S: -3.25
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7