2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-imidazol-2-yl}-8-methoxyquinoline

• ChemBase编号: 766196
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(Cn2c(c3nc4c(OC)cccc4cc3)ncc2)c(onc1C)C
• Canonical SMILES: COc1cccc2c1nc(cc2)c1nccn1Cc1c(C)noc1C
• InChI: InChI=1S/C19H18N4O2/c1-12-15(13(2)25-22-12)11-23-10-9-20-19(23)16-8-7-14-5-4-6-17(24-3)18(14)21-16/h4-10H,11H2,1-3H3
• InChIKey: WFDPWRRSHDLGKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-imidazol-2-yl}-8-methoxyquinoline
• IUPAC传统名: 2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl}-8-methoxyquinoline
• 别名: 2-{1-[(3,5-dimethylisoxazol-4-yl)methyl]-1H-imidazol-2-yl}-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9069145
• LogD (pH = 7.4): 2.9089794
• Log P: 2.9090059
• 摩尔折射率: 104.8194 cm^3
• 极化性: 37.417336 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.42
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4