5-[1-(3-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-oxolan-2-ylmethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 531150
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(c2n(c3cc(ccc3)C)ccn2)n(cnc1c1ccccc1)C[C@H]1OCCC1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1c1n(cnc1c1ccccc1)C[C@@H]1CCCO1
• InChI: InChI=1S/C24H24N4O/c1-18-7-5-10-20(15-18)28-13-12-25-24(28)23-22(19-8-3-2-4-9-19)26-17-27(23)16-21-11-6-14-29-21/h2-5,7-10,12-13,15,17,21H,6,11,14,16H2,1H3/t21-/m0/s1
• InChIKey: XETUZFKOQXHGGL-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-oxolan-2-ylmethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[1-(3-methylphenyl)imidazol-2-yl]-1-[(2S)-oxolan-2-ylmethyl]-4-phenylimidazole
• 别名: 1-(3-methylphenyl)-5'-phenyl-3'-[(2S)-tetrahydrofuran-2-ylmethyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.555895
• LogD (pH = 7.4): 4.748346
• Log P: 4.751474
• 摩尔折射率: 134.8971 cm^3
• 极化性: 46.398888 Å^3
• 极化表面积: 44.87 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: 5.8
• LOG S: -6.96
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5