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

• ChemBase编号: 511885
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(nc(on1)Cn1cnc(c1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)Cn1cnc(c1)C
• InChI: InChI=1S/C19H22N4O/c1-14-5-7-16(8-6-14)19(9-3-4-10-19)18-21-17(24-22-18)12-23-11-15(2)20-13-23/h5-8,11,13H,3-4,9-10,12H2,1-2H3
• InChIKey: ZAAOWDXMKVFRFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methyl-1H-imidazol-1-yl)methyl]-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[(4-methylimidazol-1-yl)methyl]-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• 别名: 5-[(4-methyl-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): 3.3601418
• LogD (pH = 7.4): 4.193085
• Log P: 4.2509327
• 摩尔折射率: 104.4139 cm^3
• 极化性: 35.12202 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: 3.52
• LOG S: -4.56
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4