5-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 328615
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(no1)CSC)C=C(C)C
• Canonical SMILES: CSCc1noc(n1)Cn1cnc(c1C=C(C)C)c1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-13(2)9-15-18(14-7-5-4-6-8-14)19-12-22(15)10-17-20-16(11-24-3)21-23-17/h4-9,12H,10-11H2,1-3H3
• InChIKey: WSBZWOWIWOJXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{[5-(2-methylprop-1-en-1-yl)-4-phenylimidazol-1-yl]methyl}-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3-[(methylthio)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): 3.8422387
• LogD (pH = 7.4): 4.1547313
• Log P: 4.161015
• 摩尔折射率: 99.8533 cm^3
• 极化性: 38.50542 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.73
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6