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

• ChemBase编号: 557959
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c1(c2n(ccn2)CCc2ccncc2)oc(c(c1)C)C
• Canonical SMILES: Cc1oc(cc1C)c1nccn1CCc1ccncc1
• InChI: InChI=1S/C16H17N3O/c1-12-11-15(20-13(12)2)16-18-8-10-19(16)9-5-14-3-6-17-7-4-14/h3-4,6-8,10-11H,5,9H2,1-2H3
• InChIKey: IZZKCGMXHIFKQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3073883
• LogD (pH = 7.4): 2.6653607
• Log P: 2.6719134
• 摩尔折射率: 88.8036 cm^3
• 极化性: 30.033035 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -1.48
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4