6-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}-2-methylheptan-2-ol

• ChemBase编号: 821099
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(n(cnc1c1ccccc1)C(CCCC(O)(C)C)C)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1c(ncn1C(CCCC(O)(C)C)C)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-16(8-7-13-22(2,3)26)24-15-23-20(17-9-5-4-6-10-17)21(24)19-12-11-18(14-25)27-19/h4-6,9-12,15-16,25-26H,7-8,13-14H2,1-3H3
• InChIKey: FYJVNPXUGYWBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}-2-methylheptan-2-ol
• IUPAC传统名: 6-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenylimidazol-1-yl}-2-methylheptan-2-ol
• 别名: 6-{5-[5-(hydroxymethyl)-2-furyl]-4-phenyl-1H-imidazol-1-yl}-2-methylheptan-2-ol

理论计算性质

JChem

• Acid pKa: 13.743598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2909954
• LogD (pH = 7.4): 3.336548
• Log P: 3.3371677
• 摩尔折射率: 106.6508 cm^3
• 极化性: 43.67922 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 3.08
• LOG S: -4.51
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8