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

• ChemBase编号: 351972
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(n(cnc1c1ccccc1)Cc1noc(c1)C)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1c1n(cnc1c1ccccc1)Cc1noc(c1)C
• InChI: InChI=1S/C22H21N3O2/c1-15-9-10-19(20(11-15)26-3)22-21(17-7-5-4-6-8-17)23-14-25(22)13-18-12-16(2)27-24-18/h4-12,14H,13H2,1-3H3
• InChIKey: BICKWNMHEOZOFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2443943
• LogD (pH = 7.4): 4.402017
• Log P: 4.404556
• 摩尔折射率: 105.8739 cm^3
• 极化性: 42.474407 Å^3
• 极化表面积: 53.08 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: 3.55
• LOG S: -4.86
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5