2-(2-ethyl-1H-imidazol-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 792335
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(ncc1)CC)CC(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: CCc1nccn1CC(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H22N4O2/c1-3-18-21-11-12-24(18)14-19(25)23-13-16-8-6-10-22-20(16)26-17-9-5-4-7-15(17)2/h4-12H,3,13-14H2,1-2H3,(H,23,25)
• InChIKey: UTGAUFUKMOWBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.760375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9292136
• LogD (pH = 7.4): 2.7364578
• Log P: 2.911736
• 摩尔折射率: 99.8318 cm^3
• 极化性: 38.267036 Å^3
• 极化表面积: 69.04 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: 1.79
• LOG S: -3.28
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7