4-{1-[(5-fluoro-2-methylphenyl)methyl]-1H-imidazol-2-yl}benzene-1,2-diol

• ChemBase编号: 593451
• 分子式: C17H15FN2O2
• 平均质量: 298.3116032
• 单一同位素质量: 298.11175595
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)O)Cc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)Cn1ccnc1c1ccc(c(c1)O)O)C
• InChI: InChI=1S/C17H15FN2O2/c1-11-2-4-14(18)8-13(11)10-20-7-6-19-17(20)12-3-5-15(21)16(22)9-12/h2-9,21-22H,10H2,1H3
• InChIKey: DOFBBLCRKFZINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-fluoro-2-methylphenyl)methyl]-1H-imidazol-2-yl}benzene-1,2-diol
• IUPAC传统名: 4-{1-[(5-fluoro-2-methylphenyl)methyl]imidazol-2-yl}benzene-1,2-diol
• 别名: 4-[1-(5-fluoro-2-methylbenzyl)-1H-imidazol-2-yl]benzene-1,2-diol

理论计算性质

JChem

• Acid pKa: 8.913525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2908864
• LogD (pH = 7.4): 3.8422356
• Log P: 3.876688
• 摩尔折射率: 92.8431 cm^3
• 极化性: 31.386786 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.54
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3