1-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[2-(furan-2-yl)phenyl]-1H-imidazole

• ChemBase编号: 792404
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(n(Cc2n(ccn2)CC)ccn1)c1c(c2occc2)cccc1
• Canonical SMILES: CCn1ccnc1Cn1ccnc1c1ccccc1c1ccco1
• InChI: InChI=1S/C19H18N4O/c1-2-22-11-9-20-18(22)14-23-12-10-21-19(23)16-7-4-3-6-15(16)17-8-5-13-24-17/h3-13H,2,14H2,1H3
• InChIKey: ZLUSCMDLGGQSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[2-(furan-2-yl)phenyl]-1H-imidazole
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-2-[2-(furan-2-yl)phenyl]imidazole
• 别名: 1-ethyl-2-({2-[2-(2-furyl)phenyl]-1H-imidazol-1-yl}methyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7764006
• LogD (pH = 7.4): 2.9898064
• Log P: 3.0703478
• 摩尔折射率: 103.0779 cm^3
• 极化性: 37.034386 Å^3
• 极化表面积: 48.78 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: 0
• Log P: 2.59
• LOG S: -3.73
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 5