6-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]-2-methylheptan-2-ol

• ChemBase编号: 848535
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: c1(c2c(ccc(c2)F)OC)n(ccn1)C(CCCC(O)(C)C)C
• Canonical SMILES: COc1ccc(cc1c1nccn1C(CCCC(O)(C)C)C)F
• InChI: InChI=1S/C18H25FN2O2/c1-13(6-5-9-18(2,3)22)21-11-10-20-17(21)15-12-14(19)7-8-16(15)23-4/h7-8,10-13,22H,5-6,9H2,1-4H3
• InChIKey: SGYZSAVUNZEDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]-2-methylheptan-2-ol
• IUPAC传统名: 6-[2-(5-fluoro-2-methoxyphenyl)imidazol-1-yl]-2-methylheptan-2-ol
• 别名: 6-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]-2-methylheptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.530733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1379876
• LogD (pH = 7.4): 3.5244637
• Log P: 3.5337687
• 摩尔折射率: 99.5698 cm^3
• 极化性: 34.85239 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.86
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 7