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

• ChemBase编号: 700936
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(n(Cc2nc(on2)C)ccn1)c1oc(cc1)SC1CCCCC1
• Canonical SMILES: Cc1onc(n1)Cn1ccnc1c1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C17H20N4O2S/c1-12-19-15(20-23-12)11-21-10-9-18-17(21)14-7-8-16(22-14)24-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3
• InChIKey: BINNVPBMTCLABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[5-(cyclohexylsulfanyl)furan-2-yl]-1H-imidazol-1-yl}methyl)-5-methyl-1,2,4-oxadiazole
• IUPAC传统名: 3-({2-[5-(cyclohexylsulfanyl)furan-2-yl]imidazol-1-yl}methyl)-5-methyl-1,2,4-oxadiazole
• 别名: 3-({2-[5-(cyclohexylthio)-2-furyl]-1H-imidazol-1-yl}methyl)-5-methyl-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): 3.4023569
• LogD (pH = 7.4): 3.4829204
• Log P: 3.4840672
• 摩尔折射率: 103.7069 cm^3
• 极化性: 35.915035 Å^3
• 极化表面积: 69.88 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: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.2
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5