5-methyl-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: 749648
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1onc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-15-23-21(24-27-15)14-26-12-11-20-19(13-26)22(25-28-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
• InChIKey: OQRRYGXYMQBZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-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-methyl-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-methyl-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): 3.7563741
• LogD (pH = 7.4): 3.9962413
• Log P: 4.000344
• 摩尔折射率: 108.4207 cm^3
• 极化性: 42.778015 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.5
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4