5-{[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]methyl}-3-methyl-1,2-oxazole

• ChemBase编号: 563380
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(n(Cc2onc(c2)C)ccn1)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1nccn1Cc1onc(c1)C
• InChI: InChI=1S/C14H15N3O2/c1-3-11-4-5-13(18-11)14-15-6-7-17(14)9-12-8-10(2)16-19-12/h4-8H,3,9H2,1-2H3
• InChIKey: BRZWANRNZBZSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]methyl}-3-methyl-1,2-oxazole
• IUPAC传统名: 5-{[2-(5-ethylfuran-2-yl)imidazol-1-yl]methyl}-3-methyl-1,2-oxazole
• 别名: 5-{[2-(5-ethyl-2-furyl)-1H-imidazol-1-yl]methyl}-3-methylisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9375032
• LogD (pH = 7.4): 2.0246835
• Log P: 2.0259423
• 摩尔折射率: 81.5993 cm^3
• 极化性: 26.99778 Å^3
• 极化表面积: 56.99 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.26
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 4