2-methoxy-N-{3-[2-(pyridin-3-yl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase编号: 589721
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(n(c2cc(NC(=O)COC)ccc2)ccn1)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)n1ccnc1c1cccnc1
• InChI: InChI=1S/C17H16N4O2/c1-23-12-16(22)20-14-5-2-6-15(10-14)21-9-8-19-17(21)13-4-3-7-18-11-13/h2-11H,12H2,1H3,(H,20,22)
• InChIKey: OIWWOZFDKCQFAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.869774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2876905
• LogD (pH = 7.4): 1.6006742
• Log P: 1.6070969
• 摩尔折射率: 108.2675 cm^3
• 极化性: 34.199627 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.73
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5