8-(1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazol-2-yl)quinoline

• ChemBase编号: 424627
• 分子式: C21H15N5O
• 平均质量: 353.3767
• 单一同位素质量: 353.12766013
• SMILES: c1(c2c3ncccc3ccc2)n(Cc2cc(no2)c2cnccc2)ccn1
• Canonical SMILES: c1ccc(cn1)c1noc(c1)Cn1ccnc1c1cccc2c1nccc2
• InChI: InChI=1S/C21H15N5O/c1-4-15-5-3-9-23-20(15)18(7-1)21-24-10-11-26(21)14-17-12-19(25-27-17)16-6-2-8-22-13-16/h1-13H,14H2
• InChIKey: WYPZSZBASWNHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazol-2-yl)quinoline
• IUPAC传统名: 8-(1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}imidazol-2-yl)quinoline
• 别名: 8-{1-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-1H-imidazol-2-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6570828
• LogD (pH = 7.4): 3.0751398
• Log P: 3.0852997
• 摩尔折射率: 111.4718 cm^3
• 极化性: 41.495827 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.25
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4