N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-methoxyacetamide

• ChemBase编号: 728784
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: C(c1c(C)cccc1)(CNC(=O)COC)N(C)C
• Canonical SMILES: COCC(=O)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C14H22N2O2/c1-11-7-5-6-8-12(11)13(16(2)3)9-15-14(17)10-18-4/h5-8,13H,9-10H2,1-4H3,(H,15,17)
• InChIKey: JGDJKOXVVLEVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-methoxyacetamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-methoxyacetamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 15.594734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3973138
• LogD (pH = 7.4): 0.37343416
• Log P: 1.3355722
• 摩尔折射率: 73.1591 cm^3
• 极化性: 28.406216 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: 1.39
• LOG S: -2.21
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6