2-{[5-(furan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3-methylpyridine

• ChemBase编号: 630645
• 分子式: C20H17N3O
• 平均质量: 315.36848
• 单一同位素质量: 315.13716218
• SMILES: n1(c(c(nc1)c1ccccc1)c1cocc1)Cc1ncccc1C
• Canonical SMILES: Cc1cccnc1Cn1cnc(c1c1ccoc1)c1ccccc1
• InChI: InChI=1S/C20H17N3O/c1-15-6-5-10-21-18(15)12-23-14-22-19(16-7-3-2-4-8-16)20(23)17-9-11-24-13-17/h2-11,13-14H,12H2,1H3
• InChIKey: QHNQYBRZTZIHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(furan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3-methylpyridine
• IUPAC传统名: 2-{[5-(furan-3-yl)-4-phenylimidazol-1-yl]methyl}-3-methylpyridine
• 别名: 2-{[5-(3-furyl)-4-phenyl-1H-imidazol-1-yl]methyl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5355773
• LogD (pH = 7.4): 3.9140477
• Log P: 3.9206936
• 摩尔折射率: 93.1755 cm^3
• 极化性: 38.227375 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: 3.48
• LOG S: -3.17
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4