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

• ChemBase编号: 392603
• 分子式: C15H11ClF2N2O
• 平均质量: 308.7104464
• 单一同位素质量: 308.0527971
• SMILES: c1(c2c(c(ccc2F)Cl)F)n(ccn1)CCc1occc1
• Canonical SMILES: Fc1ccc(c(c1c1nccn1CCc1ccco1)F)Cl
• InChI: InChI=1S/C15H11ClF2N2O/c16-11-3-4-12(17)13(14(11)18)15-19-6-8-20(15)7-5-10-2-1-9-21-10/h1-4,6,8-9H,5,7H2
• InChIKey: WBZODBAFHQXHEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6326709
• LogD (pH = 7.4): 3.8338816
• Log P: 3.8373501
• 摩尔折射率: 86.1176 cm^3
• 极化性: 28.71701 Å^3
• 极化表面积: 30.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.02
• 极化表面积: 30.96 Å^2
• 可自由旋转的化学键: 4