2-(3-{1-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethan-1-ol

• ChemBase编号: 570966
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: n1c(c(n(c1)CCc1oc(cc1)C)c1cc(OCCO)ccc1)c1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)c1n(cnc1c1ccccc1)CCc1ccc(o1)C
• InChI: InChI=1S/C24H24N2O3/c1-18-10-11-21(29-18)12-13-26-17-25-23(19-6-3-2-4-7-19)24(26)20-8-5-9-22(16-20)28-15-14-27/h2-11,16-17,27H,12-15H2,1H3
• InChIKey: QCEDMUKJBADALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{3-[2-(5-methylfuran-2-yl)ethyl]-5-phenylimidazol-4-yl}phenoxy)ethanol
• 别名: 2-(3-{1-[2-(5-methyl-2-furyl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6423857
• LogD (pH = 7.4): 3.8710823
• Log P: 3.8752215
• 摩尔折射率: 113.4615 cm^3
• 极化性: 45.815613 Å^3
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.87
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 8