3-{1-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 315310
• 分子式: C17H14F2N2O2
• 平均质量: 316.3020664
• 单一同位素质量: 316.10233414
• SMILES: c1(Cn2c(ncc2)c2cc(O)ccc2)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)Cn1ccnc1c1cccc(c1)O)F
• InChI: InChI=1S/C17H14F2N2O2/c1-23-15-6-5-14(18)13(16(15)19)10-21-8-7-20-17(21)11-3-2-4-12(22)9-11/h2-9,22H,10H2,1H3
• InChIKey: PBZDXSZMHVKAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 3-{1-[(2,6-difluoro-3-methoxyphenyl)methyl]imidazol-2-yl}phenol
• 别名: 3-[1-(2,6-difluoro-3-methoxybenzyl)-1H-imidazol-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.525459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.099997
• LogD (pH = 7.4): 3.6306567
• Log P: 3.6518626
• 摩尔折射率: 92.5006 cm^3
• 极化性: 31.236942 Å^3
• 极化表面积: 47.28 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.5
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 4