1-[2-(2-methoxyphenyl)ethyl]-5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 458400
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c2n(ccn2)C)c(ncn1CCc1c(OC)cccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CCn1cnc(c1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-25-15-13-23-22(25)21-20(18-9-4-3-5-10-18)24-16-26(21)14-12-17-8-6-7-11-19(17)27-2/h3-11,13,15-16H,12,14H2,1-2H3
• InChIKey: RDWDQZHMNKHHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenyl)ethyl]-5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-(2-methoxyphenyl)ethyl]-5-(1-methylimidazol-2-yl)-4-phenylimidazole
• 别名: 3'-[2-(2-methoxyphenyl)ethyl]-1-methyl-5'-phenyl-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): 3.6995344
• LogD (pH = 7.4): 4.010851
• Log P: 4.0169683
• 摩尔折射率: 117.3351 cm^3
• 极化性: 42.638767 Å^3
• 极化表面积: 44.87 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: 3.72
• LOG S: -4.99
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6