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

• ChemBase编号: 730181
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(cc(cc1)OC)C)Cc1nocc1
• Canonical SMILES: COc1ccc(c(c1)C)c1n(cnc1c1ccccc1)Cc1nocc1
• InChI: InChI=1S/C21H19N3O2/c1-15-12-18(25-2)8-9-19(15)21-20(16-6-4-3-5-7-16)22-14-24(21)13-17-10-11-26-23-17/h3-12,14H,13H2,1-2H3
• InChIKey: OGYNQELNMYXDHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9594238
• LogD (pH = 7.4): 4.2005367
• Log P: 4.2049947
• 摩尔折射率: 100.7242 cm^3
• 极化性: 40.70248 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: 3.54
• LOG S: -4.75
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5