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

• ChemBase编号: 776639
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c12c(noc1CCN(C2)Cc1nc[nH]c1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1noc2c1CN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C22H20N4O/c1-2-4-16(5-3-1)17-6-8-18(9-7-17)22-20-14-26(11-10-21(20)27-25-22)13-19-12-23-15-24-19/h1-9,12,15H,10-11,13-14H2,(H,23,24)
• InChIKey: IOPKIXKAXXEPIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.247469
• LogD (pH = 7.4): 3.2884326
• Log P: 3.3781521
• 摩尔折射率: 106.2858 cm^3
• 极化性: 42.78478 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: 2.24
• LOG S: -2.7
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4