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

• ChemBase编号: 633952
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c12c(noc1CCN(C2)Cc1nc([nH]c1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-16-24-13-20(25-16)14-27-12-11-22-21(15-27)23(26-28-22)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13H,11-12,14-15H2,1H3,(H,24,25)
• InChIKey: GPNROSWXEFOUMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.095539
• LogD (pH = 7.4): 3.3372192
• Log P: 3.501217
• 摩尔折射率: 110.7265 cm^3
• 极化性: 44.550274 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.03
• LOG S: -2.63
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4