2-(dimethylamino)-N-(2-methoxyethyl)-2-(3-methylphenyl)acetamide

• ChemBase编号: 848514
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: c1(C(C(=O)NCCOC)N(C)C)cc(ccc1)C
• Canonical SMILES: COCCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C14H22N2O2/c1-11-6-5-7-12(10-11)13(16(2)3)14(17)15-8-9-18-4/h5-7,10,13H,8-9H2,1-4H3,(H,15,17)
• InChIKey: WXKSRVAAJPLLML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.63822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36882004
• LogD (pH = 7.4): 1.2061813
• Log P: 1.4877615
• 摩尔折射率: 73.2342 cm^3
• 极化性: 28.40486 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: 1.83
• LOG S: -2.59
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6