2-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}quinolin-8-ol

• ChemBase编号: 861528
• 分子式: C22H17N5O2
• 平均质量: 383.40268
• 单一同位素质量: 383.13822481
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc(o1)C)c1nc2c(O)cccc2cc1
• Canonical SMILES: Cc1nnc(o1)Cn1cnc(c1c1ccc2c(n1)c(O)ccc2)c1ccccc1
• InChI: InChI=1S/C22H17N5O2/c1-14-25-26-19(29-14)12-27-13-23-21(15-6-3-2-4-7-15)22(27)17-11-10-16-8-5-9-18(28)20(16)24-17/h2-11,13,28H,12H2,1H3
• InChIKey: PRKKRXOFSXLJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}quinolin-8-ol
• IUPAC传统名: 2-{3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylimidazol-4-yl}quinolin-8-ol
• 别名: 2-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.272657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7491388
• LogD (pH = 7.4): 2.8140776
• Log P: 2.8208377
• 摩尔折射率: 108.5235 cm^3
• 极化性: 44.54317 Å^3
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.94
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 4