1-methyl-5-{[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 703621
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c12c(noc1CCN(C2)Cc1n(cnc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cn1cncc1CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-26-16-24-13-20(26)14-27-12-11-22-21(15-27)23(25-28-22)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13,16H,11-12,14-15H2,1H3
• InChIKey: JUMIEILFZPOVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-methyl-5-{[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}imidazole
• 别名: 3-biphenyl-4-yl-5-[(1-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0092652
• LogD (pH = 7.4): 3.254077
• Log P: 3.4403574
• 摩尔折射率: 111.5822 cm^3
• 极化性: 44.546543 Å^3
• 极化表面积: 47.09 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: 2.19
• LOG S: -2.76
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4