2-{5-[1-(2-hydroxyethyl)-4-phenyl-1H-imidazol-5-yl]furan-2-yl}benzonitrile

• ChemBase编号: 571432
• 分子式: C22H17N3O2
• 平均质量: 355.38928
• 单一同位素质量: 355.1320768
• SMILES: c1(c2oc(cc2)c2c(C#N)cccc2)c(ncn1CCO)c1ccccc1
• Canonical SMILES: OCCn1cnc(c1c1ccc(o1)c1ccccc1C#N)c1ccccc1
• InChI: InChI=1S/C22H17N3O2/c23-14-17-8-4-5-9-18(17)19-10-11-20(27-19)22-21(16-6-2-1-3-7-16)24-15-25(22)12-13-26/h1-11,15,26H,12-13H2
• InChIKey: AMBWOHIZCNVPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2-hydroxyethyl)-4-phenyl-1H-imidazol-5-yl]furan-2-yl}benzonitrile
• IUPAC传统名: 2-{5-[3-(2-hydroxyethyl)-5-phenylimidazol-4-yl]furan-2-yl}benzonitrile
• 别名: 2-{5-[1-(2-hydroxyethyl)-4-phenyl-1H-imidazol-5-yl]-2-furyl}benzonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 74.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 5.07
• LOG S: -6.39

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.454749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4235168
• LogD (pH = 7.4): 3.4715655
• Log P: 3.4722214
• 摩尔折射率: 103.1059 cm^3
• 极化性: 43.043663 Å^3
• 极化表面积: 74.98 Å^2