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

• ChemBase编号: 834413
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c12c(noc1CCN(C2)CCn1cncc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1noc2c1CN(CC2)CCn1cncc1
• InChI: InChI=1S/C23H22N4O/c1-2-4-18(5-3-1)19-6-8-20(9-7-19)23-21-16-26(12-10-22(21)28-25-23)14-15-27-13-11-24-17-27/h1-9,11,13,17H,10,12,14-16H2
• InChIKey: AEAFMKDVYFQMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-imidazole
• IUPAC传统名: 1-{2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}imidazole
• 别名: 3-biphenyl-4-yl-5-[2-(1H-imidazol-1-yl)ethyl]-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): 1.0918543
• LogD (pH = 7.4): 2.9203146
• Log P: 3.597604
• 摩尔折射率: 111.1811 cm^3
• 极化性: 44.549805 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.73
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5