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

• ChemBase编号: 743427
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(n(C(c2nc(no2)C)CC)ccn1)c1c(SC)cccc1
• Canonical SMILES: CCC(n1ccnc1c1ccccc1SC)c1onc(n1)C
• InChI: InChI=1S/C16H18N4OS/c1-4-13(16-18-11(2)19-21-16)20-10-9-17-15(20)12-7-5-6-8-14(12)22-3/h5-10,13H,4H2,1-3H3
• InChIKey: UVLMZMMZONPABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(1-{2-[2-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}propyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-methyl-5-(1-{2-[2-(methylsulfanyl)phenyl]imidazol-1-yl}propyl)-1,2,4-oxadiazole
• 别名: 3-methyl-5-(1-{2-[2-(methylthio)phenyl]-1H-imidazol-1-yl}propyl)-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): 3.522383
• LogD (pH = 7.4): 3.9913974
• Log P: 4.004157
• 摩尔折射率: 99.968 cm^3
• 极化性: 34.201614 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: 2.76
• LOG S: -3.85
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5