4-(4-ethoxy-3-methylphenyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-oxobutanamide

• ChemBase编号: 773516
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(cnc1)CC)CNC(=O)CCC(=O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCc1cncn1CC
• InChI: InChI=1S/C19H25N3O3/c1-4-22-13-20-11-16(22)12-21-19(24)9-7-17(23)15-6-8-18(25-5-2)14(3)10-15/h6,8,10-11,13H,4-5,7,9,12H2,1-3H3,(H,21,24)
• InChIKey: GMLODTYRTQFZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[(3-ethylimidazol-4-yl)methyl]-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.796631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1154102
• LogD (pH = 7.4): 1.5587194
• Log P: 1.5915358
• 摩尔折射率: 97.4162 cm^3
• 极化性: 36.934658 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: 2.33
• LOG S: -3.69
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 9