5-{2-[5-(pentan-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 481928
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(c(n(c1)CCc1nc(no1)C(C)C)C(CCC)C)c1ccccc1
• Canonical SMILES: CCCC(c1n(CCc2onc(n2)C(C)C)cnc1c1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-5-9-16(4)20-19(17-10-7-6-8-11-17)22-14-25(20)13-12-18-23-21(15(2)3)24-26-18/h6-8,10-11,14-16H,5,9,12-13H2,1-4H3
• InChIKey: YOUHLMSEWRBLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[5-(pentan-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{2-[5-(pentan-2-yl)-4-phenylimidazol-1-yl]ethyl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{2-[5-(1-methylbutyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9182596
• LogD (pH = 7.4): 5.518359
• Log P: 5.5392528
• 摩尔折射率: 105.1019 cm^3
• 极化性: 40.90396 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.58
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 8