2-(dimethylamino)-N-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)acetamide

• ChemBase编号: 399627
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C15H24N2O3/c1-12-4-6-13(7-5-12)14(17(2)3)15(19)16-8-10-20-11-9-18/h4-7,14,18H,8-11H2,1-3H3,(H,16,19)
• InChIKey: JFQXLHNDBSBARG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.97655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0780636
• LogD (pH = 7.4): 0.50649375
• Log P: 0.7976595
• 摩尔折射率: 79.5265 cm^3
• 极化性: 30.867792 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.01
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8