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

• ChemBase编号: 540534
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(n(Cc2nc(no2)CSC)ccn1)C(c1ccccc1)C
• Canonical SMILES: CSCc1noc(n1)Cn1ccnc1C(c1ccccc1)C
• InChI: InChI=1S/C16H18N4OS/c1-12(13-6-4-3-5-7-13)16-17-8-9-20(16)10-15-18-14(11-22-2)19-21-15/h3-9,12H,10-11H2,1-2H3
• InChIKey: OQQUNGIWOJGSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-5-{[2-(1-phenylethyl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-5-{[2-(1-phenylethyl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-[(methylthio)methyl]-5-{[2-(1-phenylethyl)-1H-imidazol-1-yl]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): 2.4577754
• LogD (pH = 7.4): 3.3042417
• Log P: 3.3800309
• 摩尔折射率: 89.3069 cm^3
• 极化性: 33.547325 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: 2.39
• LOG S: -3.53
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6