N-[2-(2-hydroxyethoxy)ethyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 406957
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: C(=O)(NCCOCCO)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: OCCOCCNC(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C15H21NO5/c1-2-14(18)12-3-5-13(6-4-12)21-11-15(19)16-7-9-20-10-8-17/h3-6,17H,2,7-11H2,1H3,(H,16,19)
• InChIKey: IYDMUPACDSTAMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.488094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23139715
• LogD (pH = 7.4): 0.23139712
• Log P: 0.23139715
• 摩尔折射率: 77.6902 cm^3
• 极化性: 30.195312 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.06
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 10