2-(3-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}propyl)phenol

• ChemBase编号: 829930
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCCc1c(O)cccc1)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)c1n(CCCc2ccccc2O)cnc1c1ccccc1
• InChI: InChI=1S/C23H22N2O3/c26-15-19-12-13-21(28-19)23-22(18-8-2-1-3-9-18)24-16-25(23)14-6-10-17-7-4-5-11-20(17)27/h1-5,7-9,11-13,16,26-27H,6,10,14-15H2
• InChIKey: LJEQFDLKPDGEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}propyl)phenol
• IUPAC传统名: 2-(3-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenylimidazol-1-yl}propyl)phenol
• 别名: 2-(3-{5-[5-(hydroxymethyl)-2-furyl]-4-phenyl-1H-imidazol-1-yl}propyl)phenol

理论计算性质

JChem

• Acid pKa: 10.289255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9971008
• LogD (pH = 7.4): 4.044577
• Log P: 4.0457897
• 摩尔折射率: 108.7212 cm^3
• 极化性: 43.985172 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.5
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7