3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase编号: 583565
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(C#N)ccc1)Cc1c(onc1C)C
• Canonical SMILES: N#Cc1cccc(c1)c1n(cnc1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C22H18N4O/c1-15-20(16(2)27-25-15)13-26-14-24-21(18-8-4-3-5-9-18)22(26)19-10-6-7-17(11-19)12-23/h3-11,14H,13H2,1-2H3
• InChIKey: HSNYJJSWDPWNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 3-{3-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-phenylimidazol-4-yl}benzonitrile
• 别名: 3-{1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7312474
• LogD (pH = 7.4): 3.9508858
• Log P: 3.9548001
• 摩尔折射率: 105.2048 cm^3
• 极化性: 41.79045 Å^3
• 极化表面积: 67.64 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: 4
• 质子供体: 0
• Log P: 5.25
• LOG S: -6.53
• 极化表面积: 67.64 Å^2
• 可自由旋转的化学键: 4