5-cyclopentyl-3-({5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole

• ChemBase编号: 859865
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(on1)C1CCCC1)CC(SC)C
• Canonical SMILES: CSC(Cc1n(cnc1c1ccccc1)Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C21H26N4OS/c1-15(27-2)12-18-20(16-8-4-3-5-9-16)22-14-25(18)13-19-23-21(26-24-19)17-10-6-7-11-17/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3
• InChIKey: WFNGZVAFNHCZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-3-({5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclopentyl-3-({5-[2-(methylsulfanyl)propyl]-4-phenylimidazol-1-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-cyclopentyl-3-({5-[2-(methylthio)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)-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): 4.332788
• LogD (pH = 7.4): 4.896541
• Log P: 4.914653
• 摩尔折射率: 111.1614 cm^3
• 极化性: 43.306248 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.07
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 7