2-(6-chloro-2-fluoro-3-methylphenyl)-1-(oxan-4-yl)-1H-imidazole

• ChemBase编号: 550858
• 分子式: C15H16ClFN2O
• 平均质量: 294.7517432
• 单一同位素质量: 294.09351904
• SMILES: c1(c2c(c(ccc2Cl)C)F)n(ccn1)C1CCOCC1
• Canonical SMILES: Clc1ccc(c(c1c1nccn1C1CCOCC1)F)C
• InChI: InChI=1S/C15H16ClFN2O/c1-10-2-3-12(16)13(14(10)17)15-18-6-7-19(15)11-4-8-20-9-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3
• InChIKey: KJJWLBAGGFOCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-2-fluoro-3-methylphenyl)-1-(oxan-4-yl)-1H-imidazole
• IUPAC传统名: 2-(6-chloro-2-fluoro-3-methylphenyl)-1-(oxan-4-yl)imidazole
• 别名: 2-(6-chloro-2-fluoro-3-methylphenyl)-1-(tetrahydro-2H-pyran-4-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.050345
• LogD (pH = 7.4): 3.3193758
• Log P: 3.3245761
• 摩尔折射率: 87.549 cm^3
• 极化性: 29.828678 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.61
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 2