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

• ChemBase编号: 852515
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCc1onc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-2-22-24-21(25-29-22)15-27-13-12-20-19(14-27)23(26-28-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3
• InChIKey: HLIWENZXCHOLMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4195466
• LogD (pH = 7.4): 4.645517
• Log P: 4.6493134
• 摩尔折射率: 113.0476 cm^3
• 极化性: 44.62343 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.05
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5