N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 540788
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(c[nH]c1)CCNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C16H19N3O3/c1-2-15(20)12-3-5-14(6-4-12)22-10-16(21)18-8-7-13-9-17-11-19-13/h3-6,9,11H,2,7-8,10H2,1H3,(H,17,19)(H,18,21)
• InChIKey: DCRMWKXQZNWFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.088054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10386246
• LogD (pH = 7.4): 0.8409355
• Log P: 0.8929624
• 摩尔折射率: 82.099 cm^3
• 极化性: 31.577457 Å^3
• 极化表面积: 84.08 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: 0.79
• LOG S: -2.07
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 8