5-methyl-3-{[5-(3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase编号: 667427
• 分子式: C21H19N3O
• 平均质量: 329.39506
• 单一同位素质量: 329.15281224
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(ccc1)C)Cc1noc(c1)C
• Canonical SMILES: Cc1cccc(c1)c1n(cnc1c1ccccc1)Cc1noc(c1)C
• InChI: InChI=1S/C21H19N3O/c1-15-7-6-10-18(11-15)21-20(17-8-4-3-5-9-17)22-14-24(21)13-19-12-16(2)25-23-19/h3-12,14H,13H2,1-2H3
• InChIKey: JRICAWRPQVAIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[5-(3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 5-methyl-3-{[5-(3-methylphenyl)-4-phenylimidazol-1-yl]methyl}-1,2-oxazole
• 别名: 5-methyl-3-{[5-(3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3325787
• LogD (pH = 7.4): 4.5581656
• Log P: 4.5622272
• 摩尔折射率: 99.4107 cm^3
• 极化性: 39.997463 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.1
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4