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

• ChemBase编号: 713640
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c(noc1Cn1c(ncc1)c1ccc(cc1)CC)C(C)C
• Canonical SMILES: CCc1ccc(cc1)c1nccn1Cc1onc(n1)C(C)C
• InChI: InChI=1S/C17H20N4O/c1-4-13-5-7-14(8-6-13)17-18-9-10-21(17)11-15-19-16(12(2)3)20-22-15/h5-10,12H,4,11H2,1-3H3
• InChIKey: PFVNJQGKGJPURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-ethylphenyl)-1H-imidazol-1-yl]methyl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2-(4-ethylphenyl)imidazol-1-yl]methyl}-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-{[2-(4-ethylphenyl)-1H-imidazol-1-yl]methyl}-3-isopropyl-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): 3.825382
• LogD (pH = 7.4): 4.4137225
• Log P: 4.434544
• 摩尔折射率: 97.0348 cm^3
• 极化性: 32.91591 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 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: -3.98
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5