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

• ChemBase编号: 837446
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(cc(cc1)C)OC)Cc1c(onc1C)C
• Canonical SMILES: COc1cc(C)ccc1c1n(cnc1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C23H23N3O2/c1-15-10-11-19(21(12-15)27-4)23-22(18-8-6-5-7-9-18)24-14-26(23)13-20-16(2)25-28-17(20)3/h5-12,14H,13H2,1-4H3
• InChIKey: BYUYKQYWSAYBAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.291116
• LogD (pH = 7.4): 4.451853
• Log P: 4.454454
• 摩尔折射率: 110.9876 cm^3
• 极化性: 44.23908 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: 5.3
• LOG S: -6.45
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5