2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]phenoxymethyl}pyridine

• ChemBase编号: 348314
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: n1(c(ncc1)c1cc(OCc2ncccc2)ccc1)Cc1cnccc1
• Canonical SMILES: c1ccc(nc1)COc1cccc(c1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H18N4O/c1-2-10-23-19(7-1)16-26-20-8-3-6-18(13-20)21-24-11-12-25(21)15-17-5-4-9-22-14-17/h1-14H,15-16H2
• InChIKey: VYTGVYUZEWIXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]phenoxymethyl}pyridine
• IUPAC传统名: 2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]phenoxymethyl}pyridine
• 别名: 2-({3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]phenoxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3139503
• LogD (pH = 7.4): 3.019927
• Log P: 3.0406241
• 摩尔折射率: 109.8635 cm^3
• 极化性: 39.09431 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.2
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6