2-(2-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}phenoxy)ethan-1-ol

• ChemBase编号: 416117
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: c1(c2c(OCCO)cccc2)n(ccn1)CCc1cc(F)ccc1
• Canonical SMILES: OCCOc1ccccc1c1nccn1CCc1cccc(c1)F
• InChI: InChI=1S/C19H19FN2O2/c20-16-5-3-4-15(14-16)8-10-22-11-9-21-19(22)17-6-1-2-7-18(17)24-13-12-23/h1-7,9,11,14,23H,8,10,12-13H2
• InChIKey: LKDIVGYYDSSYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{1-[2-(3-fluorophenyl)ethyl]imidazol-2-yl}phenoxy)ethanol
• 别名: 2-(2-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}phenoxy)ethanol

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.102129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9734087
• LogD (pH = 7.4): 3.400123
• Log P: 3.4112852
• 摩尔折射率: 101.3506 cm^3
• 极化性: 35.157246 Å^3
• 极化表面积: 47.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.71
• 极化表面积: 47.28 Å^2