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

• ChemBase编号: 585818
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(nc(on1)Cn1cncc1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)Cn1cncc1
• InChI: InChI=1S/C18H20N4O/c1-14-4-6-15(7-5-14)18(8-2-3-9-18)17-20-16(23-21-17)12-22-11-10-19-13-22/h4-7,10-11,13H,2-3,8-9,12H2,1H3
• InChIKey: HRFXIWNJXQIZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• 别名: 5-(1H-imidazol-1-ylmethyl)-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): 3.4116538
• LogD (pH = 7.4): 3.9838593
• Log P: 4.0502048
• 摩尔折射率: 99.8224 cm^3
• 极化性: 33.357475 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: 3.06
• LOG S: -4.06
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4