1-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(oxolan-3-yl)-1H-imidazole

• ChemBase编号: 709991
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1(c(ncc1)C)c1c(Cn2c(ncc2)C2COCC2)cccc1
• Canonical SMILES: Cc1nccn1c1ccccc1Cn1ccnc1C1COCC1
• InChI: InChI=1S/C18H20N4O/c1-14-19-8-10-22(14)17-5-3-2-4-15(17)12-21-9-7-20-18(21)16-6-11-23-13-16/h2-5,7-10,16H,6,11-13H2,1H3
• InChIKey: UUSYODMGLVGIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(oxolan-3-yl)-1H-imidazole
• IUPAC传统名: 1-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-2-(oxolan-3-yl)imidazole
• 别名: 2-methyl-1-(2-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}phenyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.111798026
• LogD (pH = 7.4): 1.7288487
• Log P: 1.9445635
• 摩尔折射率: 99.3476 cm^3
• 极化性: 34.59837 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: 1.43
• LOG S: -2.67
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 4