2-ethoxy-3-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 711836
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1Cn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-2-26-21-17(9-6-11-22-21)13-24-15-23-19(16-7-4-3-5-8-16)20(24)18-10-12-25-14-18/h3-9,11,15,18H,2,10,12-14H2,1H3
• InChIKey: DEEJMCLGJWHLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 2-ethoxy-3-{[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]methyl}pyridine
• 别名: 2-ethoxy-3-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8278928
• LogD (pH = 7.4): 3.2618833
• Log P: 3.2734506
• 摩尔折射率: 101.6495 cm^3
• 极化性: 40.17779 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.41
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6