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

• ChemBase编号: 551742
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(n(ccn1)C)C(CNC(=O)COc1ccc(C(=O)CC)cc1)O
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCC(c1nccn1C)O
• InChI: InChI=1S/C17H21N3O4/c1-3-14(21)12-4-6-13(7-5-12)24-11-16(23)19-10-15(22)17-18-8-9-20(17)2/h4-9,15,22H,3,10-11H2,1-2H3,(H,19,23)
• InChIKey: QGHKVTCLHOFRIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.954365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.041669287
• LogD (pH = 7.4): 0.3855544
• Log P: 0.39317456
• 摩尔折射率: 88.1831 cm^3
• 极化性: 33.979362 Å^3
• 极化表面积: 93.45 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: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.08
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8