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

• ChemBase编号: 587756
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c([nH]cc1C)CN(C(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C17H21N3O3/c1-4-15(21)13-5-7-14(8-6-13)23-11-17(22)20(3)10-16-18-9-12(2)19-16/h5-9H,4,10-11H2,1-3H3,(H,18,19)
• InChIKey: XKFPNKGPBZVAMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37422636
• LogD (pH = 7.4): 0.9834759
• Log P: 1.0026904
• 摩尔折射率: 86.737 cm^3
• 极化性: 33.33911 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.63
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7