5-[2-(methylsulfanyl)ethyl]-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 749722
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: n1c(c(n(c1)CC1CCOCC1)CCSC)c1ccccc1
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C18H24N2OS/c1-22-12-9-17-18(16-5-3-2-4-6-16)19-14-20(17)13-15-7-10-21-11-8-15/h2-6,14-15H,7-13H2,1H3
• InChIKey: LUZMRJSXFMIYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)ethyl]-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[2-(methylsulfanyl)ethyl]-1-(oxan-4-ylmethyl)-4-phenylimidazole
• 别名: 5-[2-(methylthio)ethyl]-4-phenyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7996156
• LogD (pH = 7.4): 3.363502
• Log P: 3.384304
• 摩尔折射率: 94.2056 cm^3
• 极化性: 37.56674 Å^3
• 极化表面积: 27.05 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: 2
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.73
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 6