N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 823175
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(c(cnc1)CNC(=O)COc1ccc(C(=O)CC)cc1)CC(C)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C19H25N3O3/c1-4-18(23)15-5-7-17(8-6-15)25-12-19(24)21-10-16-9-20-13-22(16)11-14(2)3/h5-9,13-14H,4,10-12H2,1-3H3,(H,21,24)
• InChIKey: BXEYTOJMGMBWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-(4-propanoylphenoxy)acetamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.11054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4871755
• LogD (pH = 7.4): 1.9299271
• Log P: 1.9624581
• 摩尔折射率: 96.4402 cm^3
• 极化性: 37.00935 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.65
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 9