3-[(1-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}propan-2-yl)oxy]pyridine

• ChemBase编号: 342174
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: n1c(c(n(c1)CC(Oc1cnccc1)C)CCSC)c1ccccc1
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)CC(Oc1cccnc1)C
• InChI: InChI=1S/C20H23N3OS/c1-16(24-18-9-6-11-21-13-18)14-23-15-22-20(19(23)10-12-25-2)17-7-4-3-5-8-17/h3-9,11,13,15-16H,10,12,14H2,1-2H3
• InChIKey: ORJPDABEYNRBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}propan-2-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}propan-2-yl)oxy]pyridine
• 别名: 3-(1-methyl-2-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}ethoxy)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1620357
• LogD (pH = 7.4): 3.784488
• Log P: 3.8054695
• 摩尔折射率: 103.7262 cm^3
• 极化性: 41.45381 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.71
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 8