2-[4-(methylsulfanyl)phenyl]-1-(oxan-3-ylmethyl)-1H-imidazole

• ChemBase编号: 624291
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: n1(c(ncc1)c1ccc(SC)cc1)CC1COCCC1
• Canonical SMILES: CSc1ccc(cc1)c1nccn1CC1CCCOC1
• InChI: InChI=1S/C16H20N2OS/c1-20-15-6-4-14(5-7-15)16-17-8-9-18(16)11-13-3-2-10-19-12-13/h4-9,13H,2-3,10-12H2,1H3
• InChIKey: BPTZYOCOAVBIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-1-(oxan-3-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-[4-(methylsulfanyl)phenyl]-1-(oxan-3-ylmethyl)imidazole
• 别名: 2-[4-(methylthio)phenyl]-1-(tetrahydro-2H-pyran-3-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5946908
• LogD (pH = 7.4): 3.1729736
• Log P: 3.1947827
• 摩尔折射率: 94.9647 cm^3
• 极化性: 33.23545 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.64
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4