2-(3-chloro-2,6-difluorophenyl)-1-[2-(ethylsulfanyl)ethyl]-1H-imidazole

• ChemBase编号: 680117
• 分子式: C13H13ClF2N2S
• 平均质量: 302.7705264
• 单一同位素质量: 302.04560355
• SMILES: c1(c2c(c(ccc2F)Cl)F)n(ccn1)CCSCC
• Canonical SMILES: CCSCCn1ccnc1c1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C13H13ClF2N2S/c1-2-19-8-7-18-6-5-17-13(18)11-10(15)4-3-9(14)12(11)16/h3-6H,2,7-8H2,1H3
• InChIKey: DERFZSFLEQDAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-2,6-difluorophenyl)-1-[2-(ethylsulfanyl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(3-chloro-2,6-difluorophenyl)-1-[2-(ethylsulfanyl)ethyl]imidazole
• 别名: 2-(3-chloro-2,6-difluorophenyl)-1-[2-(ethylthio)ethyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8344648
• LogD (pH = 7.4): 4.0346255
• Log P: 4.0380697
• 摩尔折射率: 86.1724 cm^3
• 极化性: 29.037437 Å^3
• 极化表面积: 17.82 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: 1
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.01
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 5