1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H-imidazole

• ChemBase编号: 665293
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(c(ncn1CCn1cncc1)c1ccccc1)c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1c1n(CCn2ccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-2-16-28-21-11-7-6-10-20(21)23-22(19-8-4-3-5-9-19)25-18-27(23)15-14-26-13-12-24-17-26/h2-13,17-18H,1,14-16H2
• InChIKey: XRVHGQQIUSZWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H-imidazole
• IUPAC传统名: 1-[2-(imidazol-1-yl)ethyl]-4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]imidazole
• 别名: 5-[2-(allyloxy)phenyl]-1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4646876
• LogD (pH = 7.4): 4.089581
• Log P: 4.1592593
• 摩尔折射率: 111.2538 cm^3
• 极化性: 45.042267 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.89
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 8