2-(1-methyl-1H-imidazol-5-yl)-1-[2-(oxolan-2-ylmethoxy)phenyl]-1H-imidazole

• ChemBase编号: 564138
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2n(cnc2)C)n(c2c(OCC3OCCC3)cccc2)ccn1
• Canonical SMILES: Cn1cncc1c1nccn1c1ccccc1OCC1CCCO1
• InChI: InChI=1S/C18H20N4O2/c1-21-13-19-11-16(21)18-20-8-9-22(18)15-6-2-3-7-17(15)24-12-14-5-4-10-23-14/h2-3,6-9,11,13-14H,4-5,10,12H2,1H3
• InChIKey: IVWVONOKFVCMAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7114568
• LogD (pH = 7.4): 2.0390673
• Log P: 2.0473056
• 摩尔折射率: 111.5549 cm^3
• 极化性: 36.107983 Å^3
• 极化表面积: 54.1 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.85
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 5