2-(dimethylamino)-N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-propylacetamide

• ChemBase编号: 840930
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)C(c1ccc(cc1)C)N(C)C)CCO
• InChI: InChI=1S/C16H26N2O2/c1-5-10-18(11-12-19)16(20)15(17(3)4)14-8-6-13(2)7-9-14/h6-9,15,19H,5,10-12H2,1-4H3
• InChIKey: SKAZYGMJZAITJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-propylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-propylacetamide
• 别名: 2-(dimethylamino)-N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 15.5741625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.036599565
• LogD (pH = 7.4): 1.6381816
• Log P: 1.9476414
• 摩尔折射率: 82.6523 cm^3
• 极化性: 32.017525 Å^3
• 极化表面积: 43.78 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: 2.5
• LOG S: -3.37
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7