3-(5-{[2-(4,5-dimethylfuran-2-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazol-3-yl)pyridine

• ChemBase编号: 539895
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(c2n(Cc3cc(no3)c3cnccc3)ccn2)oc(c(c1)C)C
• Canonical SMILES: Cc1oc(cc1C)c1nccn1Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H16N4O2/c1-12-8-17(23-13(12)2)18-20-6-7-22(18)11-15-9-16(21-24-15)14-4-3-5-19-10-14/h3-10H,11H2,1-2H3
• InChIKey: SSKABLHJVCOZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(4,5-dimethylfuran-2-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{[2-(4,5-dimethylfuran-2-yl)imidazol-1-yl]methyl}-1,2-oxazol-3-yl)pyridine
• 别名: 3-(5-{[2-(4,5-dimethyl-2-furyl)-1H-imidazol-1-yl]methyl}isoxazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5961754
• LogD (pH = 7.4): 2.6994054
• Log P: 2.7008743
• 摩尔折射率: 100.1323 cm^3
• 极化性: 35.206745 Å^3
• 极化表面积: 69.88 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: 1.16
• LOG S: -2.53
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4