4-{1-[4-(difluoromethoxy)phenyl]-1H-imidazol-2-yl}-3-methoxyphenol

• ChemBase编号: 533079
• 分子式: C17H14F2N2O3
• 平均质量: 332.3014664
• 单一同位素质量: 332.09724876
• SMILES: c1(n(c2ccc(OC(F)F)cc2)ccn1)c1c(cc(cc1)O)OC
• Canonical SMILES: COc1cc(O)ccc1c1nccn1c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C17H14F2N2O3/c1-23-15-10-12(22)4-7-14(15)16-20-8-9-21(16)11-2-5-13(6-3-11)24-17(18)19/h2-10,17,22H,1H3
• InChIKey: ZKZYOBCBVJMRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(difluoromethoxy)phenyl]-1H-imidazol-2-yl}-3-methoxyphenol
• IUPAC传统名: 4-{1-[4-(difluoromethoxy)phenyl]imidazol-2-yl}-3-methoxyphenol
• 别名: 4-{1-[4-(difluoromethoxy)phenyl]-1H-imidazol-2-yl}-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.210054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7649033
• LogD (pH = 7.4): 4.0560894
• Log P: 4.069031
• 摩尔折射率: 104.0242 cm^3
• 极化性: 32.739548 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.46
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 4