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

• ChemBase编号: 638195
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c12c(noc1CCN(C2)Cc1ncc[nH]1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1noc2c1CN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C22H20N4O/c1-2-4-16(5-3-1)17-6-8-18(9-7-17)22-19-14-26(13-10-20(19)27-25-22)15-21-23-11-12-24-21/h1-9,11-12H,10,13-15H2,(H,23,24)
• InChIKey: QRKVDMGLWMRNPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5085132
• LogD (pH = 7.4): 3.3239448
• Log P: 3.3698468
• 摩尔折射率: 106.135 cm^3
• 极化性: 42.78561 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: 3.59
• LOG S: -4.25
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4