3-cyclohexyl-5-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 364205
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(noc1Cn1c(ncc1)C1COCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1noc(n1)Cn1ccnc1C1COCC1
• InChI: InChI=1S/C16H22N4O2/c1-2-4-12(5-3-1)15-18-14(22-19-15)10-20-8-7-17-16(20)13-6-9-21-11-13/h7-8,12-13H,1-6,9-11H2
• InChIKey: BQRYTHRXMGOYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-5-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-cyclohexyl-5-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-cyclohexyl-5-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• LogD (pH = 5.5): 1.5597605
• LogD (pH = 7.4): 2.4119773
• Log P: 2.4913943
• 摩尔折射率: 82.7282 cm^3
• 极化性: 31.136639 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.4
• LOG S: -2.6
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0