1-[2-(1H-imidazol-4-yl)ethyl]-5-(oxan-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 486009
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(c(n(c1)CCc1nc[nH]c1)C1CCOCC1)c1ccccc1
• Canonical SMILES: O1CCC(CC1)c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C19H22N4O/c1-2-4-15(5-3-1)18-19(16-7-10-24-11-8-16)23(14-22-18)9-6-17-12-20-13-21-17/h1-5,12-14,16H,6-11H2,(H,20,21)
• InChIKey: XNOPAGPKCQBLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-4-yl)ethyl]-5-(oxan-4-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-(1H-imidazol-4-yl)ethyl]-5-(oxan-4-yl)-4-phenylimidazole
• 别名: 1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-5-(tetrahydro-2H-pyran-4-yl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.435673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90613675
• LogD (pH = 7.4): 2.212098
• Log P: 2.3005555
• 摩尔折射率: 94.1129 cm^3
• 极化性: 37.131813 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.81
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5