5-(1H-imidazol-2-yl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 571417
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n(cnc1c1ccccc1)CC1CCOCC1)c1ncc[nH]1
• Canonical SMILES: O1CCC(CC1)Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-2-4-15(5-3-1)16-17(18-19-8-9-20-18)22(13-21-16)12-14-6-10-23-11-7-14/h1-5,8-9,13-14H,6-7,10-12H2,(H,19,20)
• InChIKey: MOLZWXBJXDLDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-2-yl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(1H-imidazol-2-yl)-1-(oxan-4-ylmethyl)-4-phenylimidazole
• 别名: 5'-phenyl-3'-(tetrahydro-2H-pyran-4-ylmethyl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9845916
• LogD (pH = 7.4): 2.3516424
• Log P: 2.3596158
• 摩尔折射率: 99.9011 cm^3
• 极化性: 36.138645 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.025803

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.17
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4