N-{3-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyridin-3-amine

• ChemBase编号: 790917
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(c(n(c1)CCCNc1cnccc1)C1COCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1C1CCOC1)CCCNc1cccnc1
• InChI: InChI=1S/C21H24N4O/c1-2-6-17(7-3-1)20-21(18-9-13-26-15-18)25(16-24-20)12-5-11-23-19-8-4-10-22-14-19/h1-4,6-8,10,14,16,18,23H,5,9,11-13,15H2
• InChIKey: GZHGDYHDOVSDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyridin-3-amine
• IUPAC传统名: N-{3-[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]propyl}pyridin-3-amine
• 别名: N-{3-[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]propyl}pyridin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3180429
• LogD (pH = 7.4): 2.0709286
• Log P: 2.089842
• 摩尔折射率: 104.6598 cm^3
• 极化性: 40.649593 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.1
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7