5-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole

• ChemBase编号: 404001
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(nc(on1)Cn1c(nc(c1)C)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)Cn1cc(nc1C)C
• InChI: InChI=1S/C20H24N4O/c1-14-6-8-17(9-7-14)20(10-4-5-11-20)19-22-18(25-23-19)13-24-12-15(2)21-16(24)3/h6-9,12H,4-5,10-11,13H2,1-3H3
• InChIKey: DXDOHDYMVZFHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2,4-dimethylimidazol-1-yl)methyl]-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• 别名: 5-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-3-[1-(4-methylphenyl)cyclopentyl]-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): 3.1096518
• LogD (pH = 7.4): 4.2998004
• Log P: 4.488799
• 摩尔折射率: 108.8546 cm^3
• 极化性: 36.885487 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.73
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4